Diff of the two buildlogs:

--
--- b1/build.log	2024-05-02 03:42:37.730723425 +0000
+++ b2/build.log	2024-05-02 04:46:29.615701105 +0000
@@ -1,6 +1,6 @@
 I: pbuilder: network access will be disabled during build
-I: Current time: Tue Jun  3 20:28:37 -12 2025
-I: pbuilder-time-stamp: 1749025717
+I: Current time: Thu May  2 17:43:28 +14 2024
+I: pbuilder-time-stamp: 1714621408
 I: Building the build Environment
 I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz]
 I: copying local configuration
@@ -40,52 +40,84 @@
 dpkg-source: info: applying add-support-for-loong64.patch
 I: Not using root during the build.
 I: Installing the build-deps
-I: user script /srv/workspace/pbuilder/1965463/tmp/hooks/D02_print_environment starting
+I: user script /srv/workspace/pbuilder/2569779/tmp/hooks/D01_modify_environment starting
+debug: Running on codethink02-arm64.
+I: Changing host+domainname to test build reproducibility
+I: Adding a custom variable just for the fun of it...
+I: Changing /bin/sh to bash
+'/bin/sh' -> '/bin/bash'
+lrwxrwxrwx 1 root root 9 May  2 03:43 /bin/sh -> /bin/bash
+I: Setting pbuilder2's login shell to /bin/bash
+I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other
+I: user script /srv/workspace/pbuilder/2569779/tmp/hooks/D01_modify_environment finished
+I: user script /srv/workspace/pbuilder/2569779/tmp/hooks/D02_print_environment starting
 I: set
-  BUILDDIR='/build/reproducible-path'
-  BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other'
-  BUILDUSERNAME='pbuilder1'
-  BUILD_ARCH='arm64'
-  DEBIAN_FRONTEND='noninteractive'
+  BASH=/bin/sh
+  BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath
+  BASH_ALIASES=()
+  BASH_ARGC=()
+  BASH_ARGV=()
+  BASH_CMDS=()
+  BASH_LINENO=([0]="12" [1]="0")
+  BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:.
+  BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment")
+  BASH_VERSINFO=([0]="5" [1]="2" [2]="21" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu")
+  BASH_VERSION='5.2.21(1)-release'
+  BUILDDIR=/build/reproducible-path
+  BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other'
+  BUILDUSERNAME=pbuilder2
+  BUILD_ARCH=arm64
+  DEBIAN_FRONTEND=noninteractive
   DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 '
-  DISTRIBUTION='trixie'
-  HOME='/root'
-  HOST_ARCH='arm64'
+  DIRSTACK=()
+  DISTRIBUTION=trixie
+  EUID=0
+  FUNCNAME=([0]="Echo" [1]="main")
+  GROUPS=()
+  HOME=/root
+  HOSTNAME=i-capture-the-hostname
+  HOSTTYPE=aarch64
+  HOST_ARCH=arm64
   IFS=' 	
   '
-  INVOCATION_ID='d1679d95f2314c54b48f7a642243681f'
-  LANG='C'
-  LANGUAGE='en_US:en'
-  LC_ALL='C'
-  MAIL='/var/mail/root'
-  OPTIND='1'
-  PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games'
-  PBCURRENTCOMMANDLINEOPERATION='build'
-  PBUILDER_OPERATION='build'
-  PBUILDER_PKGDATADIR='/usr/share/pbuilder'
-  PBUILDER_PKGLIBDIR='/usr/lib/pbuilder'
-  PBUILDER_SYSCONFDIR='/etc'
-  PPID='1965463'
-  PS1='# '
-  PS2='> '
+  INVOCATION_ID=bb01ecc80c2f4226a150a45171f1d973
+  LANG=C
+  LANGUAGE=nl_BE:nl
+  LC_ALL=C
+  MACHTYPE=aarch64-unknown-linux-gnu
+  MAIL=/var/mail/root
+  OPTERR=1
+  OPTIND=1
+  OSTYPE=linux-gnu
+  PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path
+  PBCURRENTCOMMANDLINEOPERATION=build
+  PBUILDER_OPERATION=build
+  PBUILDER_PKGDATADIR=/usr/share/pbuilder
+  PBUILDER_PKGLIBDIR=/usr/lib/pbuilder
+  PBUILDER_SYSCONFDIR=/etc
+  PIPESTATUS=([0]="0")
+  POSIXLY_CORRECT=y
+  PPID=2569779
   PS4='+ '
-  PWD='/'
-  SHELL='/bin/bash'
-  SHLVL='2'
-  SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.xOF3ewH0/pbuilderrc_njhH --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.xOF3ewH0/b1 --logfile b1/build.log gromacs_2024.1-1.dsc'
-  SUDO_GID='109'
-  SUDO_UID='104'
-  SUDO_USER='jenkins'
-  TERM='unknown'
-  TZ='/usr/share/zoneinfo/Etc/GMT+12'
-  USER='root'
-  _='/usr/bin/systemd-run'
-  http_proxy='http://192.168.101.4:3128'
+  PWD=/
+  SHELL=/bin/bash
+  SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix
+  SHLVL=3
+  SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.xOF3ewH0/pbuilderrc_YFzA --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.xOF3ewH0/b2 --logfile b2/build.log gromacs_2024.1-1.dsc'
+  SUDO_GID=109
+  SUDO_UID=104
+  SUDO_USER=jenkins
+  TERM=unknown
+  TZ=/usr/share/zoneinfo/Etc/GMT-14
+  UID=0
+  USER=root
+  _='I: set'
+  http_proxy=http://192.168.101.4:3128
 I: uname -a
-  Linux codethink03-arm64 6.1.0-20-cloud-arm64 #1 SMP Debian 6.1.85-1 (2024-04-11) aarch64 GNU/Linux
+  Linux i-capture-the-hostname 6.1.0-20-cloud-arm64 #1 SMP Debian 6.1.85-1 (2024-04-11) aarch64 GNU/Linux
 I: ls -l /bin
-  lrwxrwxrwx 1 root root 7 May 24 13:38 /bin -> usr/bin
-I: user script /srv/workspace/pbuilder/1965463/tmp/hooks/D02_print_environment finished
+  lrwxrwxrwx 1 root root 7 Apr 21 07:15 /bin -> usr/bin
+I: user script /srv/workspace/pbuilder/2569779/tmp/hooks/D02_print_environment finished
  -> Attempting to satisfy build-dependencies
  -> Creating pbuilder-satisfydepends-dummy package
 Package: pbuilder-satisfydepends-dummy
@@ -756,7 +788,7 @@
 Get: 347 http://deb.debian.org/debian trixie/main arm64 texlive-latex-recommended all 2023.20240207-1 [8843 kB]
 Get: 348 http://deb.debian.org/debian trixie/main arm64 texlive-pictures all 2023.20240207-1 [16.7 MB]
 Get: 349 http://deb.debian.org/debian trixie/main arm64 texlive-latex-extra all 2023.20240207-1 [19.7 MB]
-Fetched 450 MB in 3s (154 MB/s)
+Fetched 450 MB in 2s (255 MB/s)
 debconf: delaying package configuration, since apt-utils is not installed
 dpkg: libdb5.3:arm64: dependency problems, but removing anyway as you requested:
  libperl5.38:arm64 depends on libdb5.3.
@@ -1892,8 +1924,8 @@
 Setting up tzdata (2024a-3) ...
 
 Current default time zone: 'Etc/UTC'
-Local time is now:      Wed Jun  4 08:30:10 UTC 2025.
-Universal Time is now:  Wed Jun  4 08:30:10 UTC 2025.
+Local time is now:      Thu May  2 03:44:30 UTC 2024.
+Universal Time is now:  Thu May  2 03:44:30 UTC 2024.
 Run 'dpkg-reconfigure tzdata' if you wish to change it.
 
 Setting up libfontenc1:arm64 (1:1.1.8-1) ...
@@ -2391,7 +2423,11 @@
 Building tag database...
  -> Finished parsing the build-deps
 I: Building the package
-I: Running cd /build/reproducible-path/gromacs-2024.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S  > ../gromacs_2024.1-1_source.changes
+I: user script /srv/workspace/pbuilder/2569779/tmp/hooks/A99_set_merged_usr starting
+Not re-configuring usrmerge for trixie
+I: user script /srv/workspace/pbuilder/2569779/tmp/hooks/A99_set_merged_usr finished
+hostname: Name or service not known
+I: Running cd /build/reproducible-path/gromacs-2024.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S  > ../gromacs_2024.1-1_source.changes
 dpkg-buildpackage: info: source package gromacs
 dpkg-buildpackage: info: source version 2024.1-1
 dpkg-buildpackage: info: source distribution unstable
@@ -2615,7 +2651,7 @@
 -- Performing Test COMPILER_HAS_DEPRECATED_ATTR
 -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success
 -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments 
--- Configuring done (24.0s)
+-- Configuring done (28.7s)
 -- Generating done (0.5s)
 -- Build files have been written to: /build/reproducible-path/gromacs-2024.1/build/basic
 (mkdir -p build/basic-dp; cd build/basic-dp; cmake \
@@ -2834,8 +2870,8 @@
 -- Performing Test COMPILER_HAS_DEPRECATED_ATTR
 -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success
 -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments 
--- Configuring done (23.9s)
--- Generating done (0.6s)
+-- Configuring done (29.7s)
+-- Generating done (0.5s)
 -- Build files have been written to: /build/reproducible-path/gromacs-2024.1/build/basic-dp
 (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \
 /build/reproducible-path/gromacs-2024.1 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.1-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec"  -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON)
@@ -3059,7 +3095,7 @@
 -- Python site-packages directory is /usr/lib/python./site-packages
 -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot 
 -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments 
--- Configuring done (31.4s)
+-- Configuring done (37.2s)
 -- Generating done (0.6s)
 -- Build files have been written to: /build/reproducible-path/gromacs-2024.1/build/mpi
 (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \
@@ -3282,7 +3318,7 @@
 -- Performing Test COMPILER_HAS_DEPRECATED_ATTR
 -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success
 -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments 
--- Configuring done (34.0s)
+-- Configuring done (36.1s)
 -- Generating done (0.5s)
 -- Build files have been written to: /build/reproducible-path/gromacs-2024.1/build/mpi-dp
 touch configure-stamp
@@ -3294,167 +3330,155 @@
 /usr/bin/make  -f CMakeFiles/Makefile2 all
 make[2]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 /usr/bin/make  -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 /usr/bin/make  -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend
+/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend
+/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/parser.cpp
-/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/scanner.cpp
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwlzh.c
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+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwt.c
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/lmfit/lmmin.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/errhandler.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/lmfit/lmmin.cpp
 /usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/lock.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/pthreads.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/mdrun.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/alltoall.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/gmx.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwt.c
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/pthreads.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/gmx_arpack.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/coder.c
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractsection.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/alltoall.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/matrix.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/p2p_protocol.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/dict.c
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[  0%] Built target gmx_objlib
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/fixpoint.c
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[  0%] Built target lmfit_objlib
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffman.c
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffmem.c
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/lz77.c
+[  0%] Built target energyanalysis
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/merge_sort.c
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/barrier.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/mtf.c
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/rle.c
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffmem.c
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoption.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/lz77.c
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/rle.c
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/vals16.c
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/warnmalloc.c
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/md5.c
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/tng_io.c
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/nonbonded_bench.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/behaviorcollection.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/md5.c
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoption.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoptionmanager.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[  0%] Built target gmx_objlib
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/options.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsassigner.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar_neuralnetworkcompute.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvaratoms.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[  3%] Built target thread_mpi
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/options.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsassigner.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsection.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsvisitor.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/timeunitmanager.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/treesupport.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[  3%] Built target scanner
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_abf.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_alb.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/matrix.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_histogram.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_histogram_reweight_amd.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_meta.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/sparsematrix.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[  3%] Built target linearalgebra
+[  0%] Built target linearalgebra
 /usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color="
@@ -3462,36 +3486,64 @@
 /usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/output.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/treesupport.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[  0%] Built target scanner
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull_rotation.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullcoordexpressionparser.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullutil.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/transformationcoordinate.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[  3%] Built target thread_mpi
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_abf.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_alb.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_histogram.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_histogram_reweight_amd.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[  5%] Built target tng_io_obj
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_meta.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_restraint.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_alchlambda.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_angles.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[  7%] Built target options
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_apath.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull.cpp
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-[  5%] Built target tng_io_obj
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_coordnums.cpp
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[  9%] Built target pulling
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color="
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+/usr/bin/make  -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[  7%] Built target options
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_rotations.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/nr_jacobi.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullcoordexpressionparser.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullutil.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/transformationcoordinate.cpp
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-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/taskassignment.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/usergpuids.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidesimulationworkload.cpp
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/findallgputasks.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/reportgpuusage.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/resourcedivision.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/taskassignment.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/constraintelement.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/usergpuids.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/domdechelper.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/expandedensembleelement.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 13%] Built target colvars_objlib
+[  9%] Built target taskassignment
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/expandedensembleelement.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/forceelement.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/mttk.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/nosehooverchains.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 13%] Built target taskassignment
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/propagator.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/pullelement.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[ 13%] Built target colvars_objlib
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/referencetemperaturemanager.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp
@@ -3576,6 +3612,7 @@
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/directoryenumerator.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/errorcodes.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/errorformat.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -MF CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/exceptions.cpp
 In file included from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:87:
 /build/reproducible-path/gromacs-2024.1/build/basic/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined
    73 | #define HWLOC_VERSION "2.8.0"
@@ -3585,7 +3622,6 @@
 /usr/include/aarch64-linux-gnu/hwloc/autogen/config.h:15: note: this is the location of the previous definition
    15 | #define HWLOC_VERSION "2.10.0"
       | 
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -MF CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/exceptions.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/fatalerror.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/fileredirector.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/interactions.cpp
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx  ../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
+cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdsignals.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 [ 94%] Built target gmx
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/nbnxmsetuphelpers.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tpr.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tpr.cpp
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/samples/argon-forces-integration.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color="
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-/usr/bin/make  -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwlzh.c
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwt.c
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/eigensolver.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractoption.cpp
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/energyterm.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/mdrun.cpp
+/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 /usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/lmfit/lmmin.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/coder.c
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/atomic.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/dict.c
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/gmx.cpp
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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-/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/eigensolver.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/fixpoint.c
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/merge_sort.c
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/dict.c
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/fixpoint.c
+[  0%] Built target lmfit_objlib
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar_neuralnetworkcompute.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/mtf.c
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/rle.c
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffman.c
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+[  0%] Built target energyanalysis
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffmem.c
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/vals16.c
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/warnmalloc.c
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/lz77.c
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/widemuldiv.c
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/xtc2.c
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/merge_sort.c
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/xtc3.c
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/mtf.c
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/rle.c
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/gmx_arpack.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/tng_io.c
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/tng_compress.c
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+[  0%] Built target gmx_objlib
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/warnmalloc.c
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/widemuldiv.c
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/basicoptions.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/type.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/scan.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/xtc2.c
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/xtc3.c
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/numa_malloc.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/once.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/tng_io.c
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/md5.c
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/matrix.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/sparsematrix.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[  0%] Built target lmfit_objlib
-/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar_neuralnetworkcompute.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractoption.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractsection.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/basicoptions.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvaratoms.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+[  0%] Built target mdrun_objlib
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/legacymodules.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/options.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/nonbonded_bench.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[  4%] Built target scanner
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_alb.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsassigner.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsection.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[  4%] Built target linearalgebra
+[  0%] Built target linearalgebra
 /usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color="
@@ -4632,26 +4666,29 @@
 /usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/output.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsassigner.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[  4%] Built target gmx_objlib
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsection.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvaratoms.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsvisitor.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/timeunitmanager.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+[  4%] Built target thread_mpi
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/treesupport.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[  4%] Built target mdrun_objlib
+[  4%] Built target scanner
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullutil.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull_rotation.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 [  6%] Built target tng_io_obj
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@@ -4660,16 +4697,8 @@
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_distances.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 [  6%] Built target options
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/transformationcoordinate.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarmodule.cpp
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 [  6%] Built target pulling
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/expandedensembleelement.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/modularsimulator.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/mttk.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/nosehooverchains.cpp
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-[ 10%] Built target colvars_objlib
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+[ 10%] Built target colvars_objlib
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/propagator.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/pullelement.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/referencetemperaturemanager.cpp
@@ -4778,11 +4814,11 @@
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/init.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/inmemoryserializer.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/int64_to_int.cpp
-cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetree.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetreemdpwriter.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetreeserializer.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetreetransform.cpp
+cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/logger.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/loggerbuilder.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/message_string_collector.cpp
@@ -5553,46 +5589,46 @@
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/interactions.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdmodule.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdsignals.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/interactions.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/molecules.cpp
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d  ../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/session.cpp
 [ 95%] Built target gmx
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/particlesequencer.cpp
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@@ -5616,18 +5652,18 @@
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/samples/argon-forces-integration.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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-/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
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-[  0%] Built target release-version-info
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/src/gtest-all.cc
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+[  0%] Built target scanner
+[  0%] Built target lmfit_objlib
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+make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[  1%] Built target tng_io_obj
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+[  1%] Built target linearalgebra
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+[  1%] Built target energyanalysis
+[  4%] Built target thread_mpi
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+[  5%] Built target options
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+make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+[  8%] Built target colvars_objlib
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 /usr/bin/make  -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend
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-/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
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@@ -5766,10 +5802,10 @@
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+[  9%] Built target taskassignment
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@@ -5783,9 +5819,9 @@
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@@ -5807,17 +5843,17 @@
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-[ 65%] Built target methane-water-integration
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+make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'.
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1
 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" 
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so
@@ -5874,148 +5910,113 @@
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/energyreader.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/energycomparison.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/moduletest.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simulatorcomparison.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color="
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color="
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+/usr/bin/make  -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend
+/usr/bin/make  -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color="
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/testsystems.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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-/usr/bin/make  -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/alignedallocator.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/mpitest.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/refdata_tests.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/testasserts_tests.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test  ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constr.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constrtestdata.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/arrayref.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/xvgtest_tests.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color="
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp
 /usr/bin/make  -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constrtestrunners.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/calcvir.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp
-[ 66%] Built target testutils-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/tests/electricfield.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 66%] Built target nblib_test_infrastructure
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 /usr/bin/make  -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/bonded.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/testasserts_tests.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test  ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simulatorcomparison.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[ 66%] Built target applied_forces-test
 /usr/bin/make  -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constrtestdata.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 68%] Built target density_fitting_applied_forces-test
+[ 68%] Built target nonbonded-fep-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color="
@@ -6056,26 +6075,28 @@
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 68%] Built target applied_forces-test
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/kernel_test.cpp
+[ 68%] Built target testutils-test
 /usr/bin/make  -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 /usr/bin/make  -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests/haloexchange_mpi.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/kernel_test.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake
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 /usr/bin/make  -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pmebsplinetest.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/biasgrid.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/biassharing.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1
 /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/kernel_test.cpp: In function 'std::pair<float, float> gmx::test::{anonymous}::combineLJParams(real, real, real, real, LJCombinationRule)':
 /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/kernel_test.cpp:186:80: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
   186 |                                       const LJCombinationRule ljCombinationRule)
       |                                                                                ^
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/leapfrogtestdata.cpp
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[ 68%] Built target density_fitting_applied_forces-test
 /usr/bin/make  -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color="
@@ -6102,13 +6126,19 @@
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/clfftinitializer.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test  ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp
 [ 68%] Built target qmmm_applied_forces-test
 /usr/bin/make  -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
@@ -6134,7 +6159,7 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/tests/cpuinfo.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 69%] Built target domdec-mpi-test
+[ 68%] Built target colvars_applied_forces-test
 /usr/bin/make  -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color="
@@ -6142,21 +6167,10 @@
 /usr/bin/make  -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/arrayrefwithpadding.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/device_availability.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/settle.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pmegathertest.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 69%] Built target colvars_applied_forces-test
+[ 69%] Built target domdec-mpi-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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@@ -6164,21 +6178,35 @@
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1
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+/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 69%] Built target nbnxm-test
+[ 69%] Built target mdrun_test_infrastructure
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 70%] Built target mdspan-test
+[ 70%] Built target listed_forces-test
 /usr/bin/make  -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color="
@@ -6248,23 +6263,15 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/freeenergyparameters.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 72%] Built target awh-test
+[ 70%] Built target onlinehelp-test
 /usr/bin/make  -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color="
@@ -6272,8 +6279,26 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/exponentialdistribution.cpp
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-[ 72%] Built target onlinehelp-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color="
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color="
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+[ 70%] Built target gpu_utils-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 72%] Built target restraintpotential-test
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pme.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 72%] Built target taskassignment-test
+[ 70%] Built target restraintpotential-test
 /usr/bin/make  -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color="
@@ -6344,25 +6348,8 @@
 /usr/bin/make  -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/timing/tests/timing.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/tests/pbcenums.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/mdgpugraph.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
-[ 72%] Built target ewald-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color="
@@ -6370,19 +6357,16 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/atoms.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp
 [ 72%] Built target timing-test
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/logger.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/neldermead.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/optionsassigner.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/wholemoleculetransform.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 72%] Built target pbcutil-test
 /usr/bin/make  -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color="
@@ -6390,17 +6374,18 @@
 /usr/bin/make  -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/forcebuffers.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 72%] Built target table-test
+[ 72%] Built target pbcutil-test
 /usr/bin/make  -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pme.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 74%] Built target mdlib-test
+[ 72%] Built target taskassignment-test
 /usr/bin/make  -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color="
@@ -6425,16 +6408,17 @@
 /usr/bin/make  -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/compat/tests/mp11.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 74%] Built target pull-test
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+[ 72%] Built target pull-test
 /usr/bin/make  -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color="
@@ -6442,8 +6426,19 @@
 /usr/bin/make  -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 76%] Built target mdtypes-test
+[ 72%] Built target table-test
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color="
@@ -6451,13 +6446,14 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 77%] Built target random-test
+[ 72%] Built target ewald-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/scalar.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/genconf.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/stringutil.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_chi.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/idef.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_traj.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 77%] Built target pdb2gmx1-test
+[ 73%] Built target mdtypes-test
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 77%] Built target gmxana-test
+[ 74%] Built target random-test
 /usr/bin/make  -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color="
@@ -6527,30 +6509,25 @@
 /usr/bin/make  -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests/autocorr.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/scalar_math.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests/correlationdataset.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/treesupport.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/listoflists.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 78%] Built target utility-test
+[ 74%] Built target pdb2gmx1-test
 /usr/bin/make  -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/builder.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/genrestr.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[ 74%] Built target pdb2gmx2-test
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/multidimarray.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[ 74%] Built target pdb2gmx3-test
 /usr/bin/make  -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color="
@@ -6565,16 +6564,26 @@
 /usr/bin/make  -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/energyterm.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 80%] Built target topology-test
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+[ 76%] Built target topology-test
 /usr/bin/make  -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color="
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/dump.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_floatingpoint.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/checkpoint.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/optimization.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_floatingpoint_util.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[ 76%] Built target energyanalysis-test
+/usr/bin/make  -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 /usr/bin/make  -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/indexutil.cpp
-[ 81%] Built target gmxpreprocess-test
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/make_ndx.cpp
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color="
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/compressed_x_output.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 82%] Built target math-test
+[ 77%] Built target options-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/densityfittingmodule.cpp
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+/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector<float, std::allocator<float> > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)':
+/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
+  169 | std::vector<real> SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints)
+      |                   ^~~~~~~~~~~~
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 82%] Built target energyanalysis-test
+[ 78%] Built target utility-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color="
@@ -6646,8 +6697,17 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/checkpoint.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 84%] Built target options-test
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/multiple_time_stepping.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 84%] Built target correlations-test
+[ 82%] Built target gmxpreprocess-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color="
@@ -6668,22 +6732,13 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/dispersion_correction.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 84%] Built target analysisdata-test-shared
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 84%] Built target mdrun-single-rank-algorithms-test
+[ 82%] Built target tool-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/ewaldsurfaceterm.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/freezegroups.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/testmodule.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1
-[ 85%] Built target mdrun-output-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/domain_decomposition.cpp
-/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector<float, std::allocator<float> > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)':
-/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
-  169 | std::vector<real> SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints)
-      |                   ^~~~~~~~~~~~
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/readinp.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 85%] Built target mdrun-modules-test
+[ 85%] Built target coordinateio-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/multisim.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd4_floatingpoint.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 86%] Built target coordinateio-test
+[ 85%] Built target mdrun-single-rank-algorithms-test
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/multisimtest.cpp
-[ 86%] Built target tool-test
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[ 85%] Built target mdrun-tpi-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color="
@@ -6778,12 +6820,26 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/multisimtest.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/mrcdensitymap.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/replicaexchange.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd4_vector_operations.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 86%] Built target mdrun-tpi-test
+[ 86%] Built target mdrun-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color="
@@ -6791,20 +6847,14 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 88%] Built target mdrun-io-test
+[ 86%] Built target mdrun-multisim-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color="
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/mimic.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 88%] Built target mdrun-multisim-test
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+[ 88%] Built target mdrun-io-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color="
@@ -6824,12 +6875,12 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 88%] Built target mdrun-mpi-pme-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions_coupling.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 88%] Built target mdrun-multisim-replex-test
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
+[ 88%] Built target fileio-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color="
@@ -6860,27 +6903,21 @@
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions_basic.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 89%] Built target mdrun-test
+[ 88%] Built target mdrun-multisim-replex-test
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/pull.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 89%] Built target mdrun-mpi-test
+[ 89%] Built target math-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color="
@@ -6888,16 +6925,17 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/pull_rotation.cpp
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-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/xvgio.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd4_math.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 90%] Built target mdrun-multisim-replex-equivalence-test
+[ 89%] Built target mdrun-mpi-test
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/toputils.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[ 89%] Built target mdrun-mpi-pme-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color="
@@ -6905,8 +6943,19 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simulator.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+[ 89%] Built target mdrun-non-integrator-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color="
@@ -6914,8 +6963,11 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/virtualsites.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[ 90%] Built target mdrun-multisim-replex-equivalence-test
 /usr/bin/make  -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color="
@@ -6923,11 +6975,8 @@
 /usr/bin/make  -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/restraint.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd4_vector_operations.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 92%] Built target selection-test
+[ 90%] Built target mdrun-fep-test
 /usr/bin/make  -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color="
@@ -6935,10 +6984,6 @@
 /usr/bin/make  -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow/tests/workflow.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 92%] Built target mdrun-coordination-coupling-test
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 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color="
@@ -6946,13 +6991,10 @@
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/integrator.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 92%] Built target simd-test
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 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color="
@@ -6960,14 +7002,8 @@
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/runner.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 92%] Built target mdrun-fep-test
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color="
@@ -6975,9 +7011,8 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/tpr.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 92%] Built target mdrun-coordination-basic-test
+[ 92%] Built target mdrun-rotation-test
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color="
@@ -6985,60 +7020,64 @@
 /usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/gmxcalculator.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/interactions.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/nbkernelsystem.cpp
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-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
+[ 92%] Built target mdrun-coordination-constraints-test
+/usr/bin/make  -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/util/tests/setup.cpp
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-[ 92%] Built target fileio-test
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 93%] Built target mdrun-pull-test
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+[ 93%] Built target mdrun-coordination-coupling-test
 /usr/bin/make  -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1
-cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/nbkernelsystem.cpp
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 93%] Built target mdrun-simulator-comparison-test
+[ 93%] Built target mdrun-vsites-test
 /usr/bin/make  -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color="
@@ -7063,124 +7097,126 @@
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-[ 93%] Built target mdrun-vsites-test
+[ 93%] Built target mdrun-pull-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 /usr/bin/make  -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/moduletest.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test  ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
-cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/status.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 94%] Built target nblib-integrator-test
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/angle.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/util/tests/traits.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1
-cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test  ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/particletype.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 94%] Built target nblib-tpr-test
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.cpp
+[ 93%] Built target nblib-tpr-test
+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/arraydata.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp
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+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test  ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/simstate.cpp
+[ 94%] Built target nblib-integrator-test
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 cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 [ 94%] Built target nblib-util-test
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/simstate.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/distance.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 96%] Built target mdrunutility-mpi-test
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/dssp.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[ 96%] Built target mdrunutility-mpi-test
+cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/nbnxmsetup.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
 [ 96%] Built target mdrunutility-test
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlineparser.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 96%] Built target gmxapi-test
-cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/arraydata.cpp
 [ 96%] Built target nblib-integration-test
-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/average.cpp
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[ 96%] Built target analysisdata-test
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
+[ 96%] Built target gmxapi-test
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
-[ 96%] Built target analysisdata-test
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-cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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+[ 98%] Built target commandline-test
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+[ 98%] Built target nblib-tests
 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test  ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic'
@@ -7254,7 +7290,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to 1607458711
+1: Setting the LD random seed to 1466937274
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -7277,10 +7313,10 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.035        0.018      199.4
+1:        Time:        0.002        0.001      192.7
 1:                  (ns/day)    (hour/ns)
-1: Performance:       28.690        0.837
-1: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (235 ms)
+1: Performance:      459.007        0.052
+1: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (183 ms)
 1: [ RUN      ] GmxApiTest.RunnerBasicMD
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -7312,7 +7348,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to -5260354
+1: Setting the LD random seed to 1878540095
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -7335,10 +7371,10 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.035        0.018      199.2
+1:        Time:        0.001        0.001      187.5
 1:                  (ns/day)    (hour/ns)
-1: Performance:       28.413        0.845
-1: [       OK ] GmxApiTest.RunnerBasicMD (210 ms)
+1: Performance:      869.876        0.028
+1: [       OK ] GmxApiTest.RunnerBasicMD (154 ms)
 1: [ RUN      ] GmxApiTest.RunnerReinitialize
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -7374,7 +7410,7 @@
 1: 
 1: Received the remote INT/TERM signal, stopping within 200 steps
 1: 
-1: Setting the LD random seed to -65541
+1: Setting the LD random seed to -25601307
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -7397,9 +7433,9 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.171        0.085      199.8
+1:        Time:        0.002        0.001      191.4
 1:                  (ns/day)    (hour/ns)
-1: Performance:       41.466        0.579
+1: Performance:     3726.138        0.006
 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 1: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212
 1: 
@@ -7417,10 +7453,10 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.168        0.084      199.8
+1:        Time:        0.002        0.001      192.0
 1:                  (ns/day)    (hour/ns)
-1: Performance:       42.198        0.569
-1: [       OK ] GmxApiTest.RunnerReinitialize (338 ms)
+1: Performance:     3611.167        0.007
+1: [       OK ] GmxApiTest.RunnerReinitialize (152 ms)
 1: [ RUN      ] GmxApiTest.RunnerChainedMD
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -7452,7 +7488,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to -830472657
+1: Setting the LD random seed to -1074299049
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -7475,9 +7511,9 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.035        0.018      199.2
+1:        Time:        0.001        0.001      186.5
 1:                  (ns/day)    (hour/ns)
-1: Performance:       28.629        0.838
+1: Performance:      856.887        0.028
 1: trr version: GMX_trn_file (single precision)
 1: 
 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -7515,15 +7551,12 @@
 1: 
 1: Writing final coordinates.
 1: 
-1: NOTE: 11 % of the run time was spent in pair search,
-1:       you might want to increase nstlist (this has no effect on accuracy)
-1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.031        0.016      199.3
+1:        Time:        0.001        0.001      192.1
 1:                  (ns/day)    (hour/ns)
-1: Performance:       32.211        0.745
+1: Performance:      879.241        0.027
 1: 
-1: [       OK ] GmxApiTest.RunnerChainedMD (236 ms)
+1: [       OK ] GmxApiTest.RunnerChainedMD (151 ms)
 1: [ RUN      ] GmxApiTest.Status
 1: [       OK ] GmxApiTest.Status (0 ms)
 1: [ RUN      ] GmxApiTest.ApiRunnerStopSignalClient
@@ -7557,7 +7590,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 4 steps,      0.0 ps.
-1: Setting the LD random seed to -293898433
+1: Setting the LD random seed to -134751233
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -7579,13 +7612,13 @@
 1: 
 1: Writing final coordinates.
 1: 
-1: NOTE: 20 % of the run time was spent in pair search,
+1: NOTE: 11 % of the run time was spent in pair search,
 1:       you might want to increase nstlist (this has no effect on accuracy)
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.062        0.031      199.5
+1:        Time:        0.001        0.001      188.6
 1:                  (ns/day)    (hour/ns)
-1: Performance:       27.008        0.889
+1: Performance:     1242.607        0.019
 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps
 1: Changing nstlist from 10 to 1, rlist from 1.068 to 1
@@ -7602,14 +7635,11 @@
 1: starting mdrun 'Water and methane'
 1: 4 steps,      0.0 ps.
 1: 
-1: NOTE: 18 % of the run time was spent in pair search,
-1:       you might want to increase nstlist (this has no effect on accuracy)
-1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.027        0.013      199.3
+1:        Time:        0.001        0.001      186.0
 1:                  (ns/day)    (hour/ns)
-1: Performance:       25.051        0.958
-1: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (229 ms)
+1: Performance:      583.743        0.041
+1: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (158 ms)
 1: [ RUN      ] GmxApiTest.SystemConstruction
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -7628,7 +7658,7 @@
 1: 
 1: 
 1: There were 2 NOTEs
-1: Setting the LD random seed to -352452875
+1: Setting the LD random seed to -1352139931
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -7647,17 +7677,17 @@
 1: Note that mdrun will redetermine rlist based on the actual pair-list setup
 1: 
 1: This run will generate roughly 0 Mb of data
-1: [       OK ] GmxApiTest.SystemConstruction (156 ms)
+1: [       OK ] GmxApiTest.SystemConstruction (139 ms)
 1: [ RUN      ] GmxApiTest.SaneVersionComparisons
 1: [       OK ] GmxApiTest.SaneVersionComparisons (0 ms)
 1: [ RUN      ] GmxApiTest.VersionNamed0_1_Features
 1: [       OK ] GmxApiTest.VersionNamed0_1_Features (0 ms)
-1: [----------] 9 tests from GmxApiTest (1406 ms total)
+1: [----------] 9 tests from GmxApiTest (940 ms total)
 1: 
 1: [----------] Global test environment tear-down
-1: [==========] 9 tests from 1 test suite ran. (1420 ms total)
+1: [==========] 9 tests from 1 test suite ran. (957 ms total)
 1: [  PASSED  ] 9 tests.
- 1/85 Test  #1: GmxapiExternalInterfaceTests ..............   Passed    1.46 sec
+ 1/85 Test  #1: GmxapiExternalInterfaceTests ..............   Passed    0.99 sec
 test 2
       Start  2: GmxapiInternalInterfaceTests
 
@@ -7685,7 +7715,7 @@
 2: 
 2: 
 2: There were 2 NOTEs
-2: Setting the LD random seed to 2146942910
+2: Setting the LD random seed to -162052098
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: 
@@ -7704,7 +7734,7 @@
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
 2: This run will generate roughly 0 Mb of data
-2: [       OK ] GmxApiTest.BuildApiWorkflowImpl (148 ms)
+2: [       OK ] GmxApiTest.BuildApiWorkflowImpl (177 ms)
 2: [ RUN      ] GmxApiTest.CreateApiWorkflow
 2: Generating 1-4 interactions: fudge = 0.5
 2: 
@@ -7723,7 +7753,7 @@
 2: 
 2: 
 2: There were 2 NOTEs
-2: Setting the LD random seed to -1159730723
+2: Setting the LD random seed to -150994986
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: 
@@ -7742,13 +7772,13 @@
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
 2: This run will generate roughly 0 Mb of data
-2: [       OK ] GmxApiTest.CreateApiWorkflow (131 ms)
-2: [----------] 2 tests from GmxApiTest (280 ms total)
+2: [       OK ] GmxApiTest.CreateApiWorkflow (127 ms)
+2: [----------] 2 tests from GmxApiTest (304 ms total)
 2: 
 2: [----------] Global test environment tear-down
-2: [==========] 2 tests from 1 test suite ran. (287 ms total)
+2: [==========] 2 tests from 1 test suite ran. (319 ms total)
 2: [  PASSED  ] 2 tests.
- 2/85 Test  #2: GmxapiInternalInterfaceTests ..............   Passed    0.30 sec
+ 2/85 Test  #2: GmxapiInternalInterfaceTests ..............   Passed    0.34 sec
 test 3
       Start  3: NbLibListedForcesTests
 
@@ -7773,8 +7803,8 @@
 3: [ RUN      ] NBlibTest.EndToEndListedComparison
 3: [       OK ] NBlibTest.EndToEndListedComparison (0 ms)
 3: [ RUN      ] NBlibTest.shiftForcesAreCorrect
-3: [       OK ] NBlibTest.shiftForcesAreCorrect (13 ms)
-3: [----------] 8 tests from NBlibTest (14 ms total)
+3: [       OK ] NBlibTest.shiftForcesAreCorrect (30 ms)
+3: [----------] 8 tests from NBlibTest (31 ms total)
 3: 
 3: [----------] 1 test from Kernels
 3: [ RUN      ] Kernels.HarmonicScalarKernelCanCompute
@@ -7783,8 +7813,8 @@
 3: 
 3: [----------] 1 test from FourCenter
 3: [ RUN      ] FourCenter.ListedForcesProperDihedralTest
-3: [       OK ] FourCenter.ListedForcesProperDihedralTest (1 ms)
-3: [----------] 1 test from FourCenter (1 ms total)
+3: [       OK ] FourCenter.ListedForcesProperDihedralTest (0 ms)
+3: [----------] 1 test from FourCenter (0 ms total)
 3: 
 3: [----------] 7 tests from ThreeCenter
 3: [ RUN      ] ThreeCenter.ListedForcesG96AngleTest
@@ -7831,8 +7861,8 @@
 3: 
 3: [----------] 1 test from LinearChainDataFixture
 3: [ RUN      ] LinearChainDataFixture.Multithreading
-3: [       OK ] LinearChainDataFixture.Multithreading (22 ms)
-3: [----------] 1 test from LinearChainDataFixture (22 ms total)
+3: [       OK ] LinearChainDataFixture.Multithreading (0 ms)
+3: [----------] 1 test from LinearChainDataFixture (0 ms total)
 3: 
 3: [----------] 2 tests from ListedShims
 3: [ RUN      ] ListedShims.ParameterConversion
@@ -7912,7 +7942,7 @@
 3: [----------] 1 test from ListedTransformations (0 ms total)
 3: 
 3: [----------] Global test environment tear-down
-3: [==========] 44 tests from 22 test suites ran. (40 ms total)
+3: [==========] 44 tests from 22 test suites ran. (36 ms total)
 3: [  PASSED  ] 44 tests.
  3/85 Test  #3: NbLibListedForcesTests ....................   Passed    0.06 sec
 test 4
@@ -7925,7 +7955,7 @@
 4:   final forces on particle 0: x -0.412993 y -1.098256 z -0.113191
 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000
 4:   final position of particle 0: x 0.789162 y 1.271508 z 0.819867
- 4/85 Test  #4: NbLibSamplesTestArgon .....................   Passed    0.01 sec
+ 4/85 Test  #4: NbLibSamplesTestArgon .....................   Passed    0.02 sec
 test 5
       Start  5: NbLibSamplesTestMethaneWater
 
@@ -7934,7 +7964,7 @@
 5: Test timeout computed to be: 1500
 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000
 5:   final position of particle 9: x 77.358398 y 5.324894 z -80.600098
- 5/85 Test  #5: NbLibSamplesTestMethaneWater ..............   Passed    0.09 sec
+ 5/85 Test  #5: NbLibSamplesTestMethaneWater ..............   Passed    0.02 sec
 test 6
       Start  6: NbLibUtilTests
 
@@ -7987,7 +8017,7 @@
 6: [----------] Global test environment tear-down
 6: [==========] 16 tests from 2 test suites ran. (0 ms total)
 6: [  PASSED  ] 16 tests.
- 6/85 Test  #6: NbLibUtilTests ............................   Passed    0.01 sec
+ 6/85 Test  #6: NbLibUtilTests ............................   Passed    0.02 sec
 test 7
       Start  7: NbLibSetupTests
 
@@ -8052,7 +8082,7 @@
 7: [ RUN      ] NBlibTest.TopologyHasCharges
 7: [       OK ] NBlibTest.TopologyHasCharges (0 ms)
 7: [ RUN      ] NBlibTest.TopologyHasMasses
-7: [       OK ] NBlibTest.TopologyHasMasses (5 ms)
+7: [       OK ] NBlibTest.TopologyHasMasses (0 ms)
 7: [ RUN      ] NBlibTest.TopologyHasParticleTypes
 7: [       OK ] NBlibTest.TopologyHasParticleTypes (0 ms)
 7: [ RUN      ] NBlibTest.TopologyHasParticleTypeIds
@@ -8081,7 +8111,7 @@
 7: [       OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms)
 7: [ RUN      ] NBlibTest.toGmxExclusionBlockWorks
 7: [       OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms)
-7: [----------] 41 tests from NBlibTest (7 ms total)
+7: [----------] 41 tests from NBlibTest (3 ms total)
 7: 
 7: [----------] 15 tests from NbnxmSetupTest
 7: [ RUN      ] NbnxmSetupTest.findNumEnergyGroups
@@ -8122,9 +8152,9 @@
 7: [----------] 1 test from VirialsTest (0 ms total)
 7: 
 7: [----------] Global test environment tear-down
-7: [==========] 57 tests from 3 test suites ran. (7 ms total)
+7: [==========] 57 tests from 3 test suites ran. (3 ms total)
 7: [  PASSED  ] 57 tests.
- 7/85 Test  #7: NbLibSetupTests ...........................   Passed    0.03 sec
+ 7/85 Test  #7: NbLibSetupTests ...........................   Passed    0.04 sec
 test 8
       Start  8: NbLibTprTests
 
@@ -8167,7 +8197,7 @@
 8: Note that mdrun will redetermine rlist based on the actual pair-list setup
 8: 
 8: This run will generate roughly 0 Mb of data
-8: [       OK ] TprReaderTest.SimDBTprIsCreated (16 ms)
+8: [       OK ] TprReaderTest.SimDBTprIsCreated (9 ms)
 8: [ RUN      ] TprReaderTest.Spc2Reads
 8: 
 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]:
@@ -8245,7 +8275,7 @@
 8: Note that mdrun will redetermine rlist based on the actual pair-list setup
 8: 
 8: This run will generate roughly 0 Mb of data
-8: [       OK ] TprReaderTest.ArgonImportedDataIsCorrect (11 ms)
+8: [       OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms)
 8: [ RUN      ] TprReaderTest.FCfromTprDataWorks
 8: 
 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]:
@@ -8279,11 +8309,11 @@
 8: Note that mdrun will redetermine rlist based on the actual pair-list setup
 8: 
 8: This run will generate roughly 0 Mb of data
-8: [       OK ] TprReaderTest.FCfromTprDataWorks (5 ms)
-8: [----------] 4 tests from TprReaderTest (40 ms total)
+8: [       OK ] TprReaderTest.FCfromTprDataWorks (7 ms)
+8: [----------] 4 tests from TprReaderTest (31 ms total)
 8: 
 8: [----------] Global test environment tear-down
-8: [==========] 4 tests from 1 test suite ran. (47 ms total)
+8: [==========] 4 tests from 1 test suite ran. (46 ms total)
 8: [  PASSED  ] 4 tests.
  8/85 Test  #8: NbLibTprTests .............................   Passed    0.07 sec
 test 9
@@ -8302,7 +8332,7 @@
 9: [ RUN      ] NBlibTest.ArgonEnergiesAreCorrect
 9: [       OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms)
 9: [ RUN      ] NBlibTest.SpcMethanolEnergiesAreCorrect
-9: [       OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (4 ms)
+9: [       OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms)
 9: [ RUN      ] NBlibTest.SpcMethanolForcesAreCorrect
 9: [       OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms)
 9: [ RUN      ] NBlibTest.ExpectedNumberOfForces
@@ -8335,12 +8365,12 @@
 9: [       OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms)
 9: [ RUN      ] NBlibTest.SimulationStateHasCorrectVelocities
 9: [       OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms)
-9: [----------] 20 tests from NBlibTest (8 ms total)
+9: [----------] 20 tests from NBlibTest (9 ms total)
 9: 
 9: [----------] Global test environment tear-down
-9: [==========] 20 tests from 1 test suite ran. (8 ms total)
+9: [==========] 20 tests from 1 test suite ran. (9 ms total)
 9: [  PASSED  ] 20 tests.
- 9/85 Test  #9: NbLibIntegrationTests .....................   Passed    0.04 sec
+ 9/85 Test  #9: NbLibIntegrationTests .....................   Passed    0.03 sec
 test 10
       Start 10: NbLibIntegratorTests
 
@@ -8357,7 +8387,7 @@
 10: [----------] Global test environment tear-down
 10: [==========] 1 test from 1 test suite ran. (0 ms total)
 10: [  PASSED  ] 1 test.
-10/85 Test #10: NbLibIntegratorTests ......................   Passed    0.03 sec
+10/85 Test #10: NbLibIntegratorTests ......................   Passed    0.02 sec
 test 11
       Start 11: TestUtilsUnitTests
 
@@ -8387,7 +8417,7 @@
 11: [       OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms)
 11: [ RUN      ] InteractiveTestHelperTest.DetectsExtraInput
 11: [       OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms)
-11: [----------] 10 tests from InteractiveTestHelperTest (1 ms total)
+11: [----------] 10 tests from InteractiveTestHelperTest (3 ms total)
 11: 
 11: [----------] 34 tests from ReferenceDataTest
 11: [ RUN      ] ReferenceDataTest.HandlesSimpleData
@@ -8458,7 +8488,7 @@
 11: [       OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms)
 11: [ RUN      ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries
 11: [       OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms)
-11: [----------] 34 tests from ReferenceDataTest (2 ms total)
+11: [----------] 34 tests from ReferenceDataTest (7 ms total)
 11: 
 11: [----------] 7 tests from FloatingPointDifferenceTest
 11: [ RUN      ] FloatingPointDifferenceTest.HandlesEqualValues
@@ -8492,17 +8522,17 @@
 11: [ RUN      ] XvgTests.CreateFile
 11: [       OK ] XvgTests.CreateFile (0 ms)
 11: [ RUN      ] XvgTests.CheckMissing
-11: [       OK ] XvgTests.CheckMissing (8 ms)
+11: [       OK ] XvgTests.CheckMissing (0 ms)
 11: [ RUN      ] XvgTests.CheckExtra
 11: [       OK ] XvgTests.CheckExtra (0 ms)
 11: [ RUN      ] XvgTests.ReadIncorrect
 11: [       OK ] XvgTests.ReadIncorrect (0 ms)
-11: [----------] 4 tests from XvgTests (8 ms total)
+11: [----------] 4 tests from XvgTests (1 ms total)
 11: 
 11: [----------] Global test environment tear-down
 11: [==========] 59 tests from 5 test suites ran. (12 ms total)
 11: [  PASSED  ] 59 tests.
-11/85 Test #11: TestUtilsUnitTests ........................   Passed    0.04 sec
+11/85 Test #11: TestUtilsUnitTests ........................   Passed    0.03 sec
 test 12
       Start 12: TestUtilsMpiUnitTests
 
@@ -8513,13 +8543,13 @@
 12: [----------] Global test environment set-up.
 12: [----------] 1 test from MpiSelfTest
 12: [ RUN      ] MpiSelfTest.Runs
-12: [       OK ] MpiSelfTest.Runs (21 ms)
-12: [----------] 1 test from MpiSelfTest (21 ms total)
+12: [       OK ] MpiSelfTest.Runs (1 ms)
+12: [----------] 1 test from MpiSelfTest (1 ms total)
 12: 
 12: [----------] Global test environment tear-down
-12: [==========] 1 test from 1 test suite ran. (21 ms total)
+12: [==========] 1 test from 1 test suite ran. (1 ms total)
 12: [  PASSED  ] 1 test.
-12/85 Test #12: TestUtilsMpiUnitTests .....................   Passed    0.05 sec
+12/85 Test #12: TestUtilsMpiUnitTests .....................   Passed    0.02 sec
 test 13
       Start 13: UtilityUnitTests
 
@@ -9172,7 +9202,7 @@
 13: [       OK ] TreeValueTransformTest.ScopedTransformRules (0 ms)
 13: [ RUN      ] TreeValueTransformTest.CanAssignUserMultiValue
 13: [       OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms)
-13: [----------] 7 tests from TreeValueTransformTest (0 ms total)
+13: [----------] 7 tests from TreeValueTransformTest (1 ms total)
 13: 
 13: [----------] 1 test from TreeValueTransformErrorTest
 13: [ RUN      ] TreeValueTransformErrorTest.ConversionError
@@ -9215,7 +9245,7 @@
 13: [       OK ] LoggerTest.LogsToMultipleFiles (0 ms)
 13: [ RUN      ] LoggerTest.LogsToStreamAndFile
 13: [       OK ] LoggerTest.LogsToStreamAndFile (0 ms)
-13: [----------] 7 tests from LoggerTest (0 ms total)
+13: [----------] 7 tests from LoggerTest (1 ms total)
 13: 
 13: [----------] 7 tests from MessageStringCollectorTest
 13: [ RUN      ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext
@@ -9495,7 +9525,7 @@
 13: [       OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms)
 13: [ RUN      ] WithInputPaths/PathSearchTest.SearchOperationsWork/10
 13: [       OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms)
-13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total)
+13: [----------] 11 tests from WithInputPaths/PathSearchTest (1 ms total)
 13: 
 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest
 13: [ RUN      ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0
@@ -9515,12 +9545,12 @@
 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total)
 13: 
 13: [----------] Global test environment tear-down
-13: [==========] 400 tests from 62 test suites ran. (4 ms total)
+13: [==========] 400 tests from 62 test suites ran. (10 ms total)
 13: [  PASSED  ] 400 tests.
 13: 
 13:   YOU HAVE 1 DISABLED TEST
 13: 
-13/85 Test #13: UtilityUnitTests ..........................   Passed    0.06 sec
+13/85 Test #13: UtilityUnitTests ..........................   Passed    0.05 sec
 test 14
       Start 14: UtilityMpiUnitTests
 
@@ -9531,15 +9561,15 @@
 14: [----------] Global test environment set-up.
 14: [----------] 2 tests from PhysicalNodeCommunicatorTest
 14: [ RUN      ] PhysicalNodeCommunicatorTest.CanConstruct
-14: [       OK ] PhysicalNodeCommunicatorTest.CanConstruct (15 ms)
+14: [       OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms)
 14: [ RUN      ] PhysicalNodeCommunicatorTest.CanCallBarrier
-14: [       OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (15 ms)
-14: [----------] 2 tests from PhysicalNodeCommunicatorTest (31 ms total)
+14: [       OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms)
+14: [----------] 2 tests from PhysicalNodeCommunicatorTest (1 ms total)
 14: 
 14: [----------] Global test environment tear-down
-14: [==========] 2 tests from 1 test suite ran. (37 ms total)
+14: [==========] 2 tests from 1 test suite ran. (1 ms total)
 14: [  PASSED  ] 2 tests.
-14/85 Test #14: UtilityMpiUnitTests .......................   Passed    0.06 sec
+14/85 Test #14: UtilityMpiUnitTests .......................   Passed    0.02 sec
 test 15
       Start 15: GmxlibTests
 
@@ -9636,7 +9666,7 @@
 15: [ RUN      ] NBInteraction/NonbondedFepTest.testKernel/42
 15: [       OK ] NBInteraction/NonbondedFepTest.testKernel/42 (0 ms)
 15: [ RUN      ] NBInteraction/NonbondedFepTest.testKernel/43
-15: [       OK ] NBInteraction/NonbondedFepTest.testKernel/43 (3 ms)
+15: [       OK ] NBInteraction/NonbondedFepTest.testKernel/43 (0 ms)
 15: [ RUN      ] NBInteraction/NonbondedFepTest.testKernel/44
 15: [       OK ] NBInteraction/NonbondedFepTest.testKernel/44 (0 ms)
 15: [ RUN      ] NBInteraction/NonbondedFepTest.testKernel/45
@@ -9693,7 +9723,7 @@
 15: [       OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms)
 15: [ RUN      ] NBInteraction/NonbondedFepTest.testKernel/71
 15: [       OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms)
-15: [----------] 72 tests from NBInteraction/NonbondedFepTest (9 ms total)
+15: [----------] 72 tests from NBInteraction/NonbondedFepTest (14 ms total)
 15: 
 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest
 15: [ RUN      ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0
@@ -9708,10 +9738,10 @@
 15: [       OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms)
 15: [ RUN      ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5
 15: [       OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms)
-15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total)
+15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total)
 15: 
 15: [----------] Global test environment tear-down
-15: [==========] 78 tests from 2 test suites ran. (9 ms total)
+15: [==========] 78 tests from 2 test suites ran. (16 ms total)
 15: [  PASSED  ] 78 tests.
 15/85 Test #15: GmxlibTests ...............................   Passed    0.05 sec
 test 16
@@ -9872,10 +9902,10 @@
 16: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/11
 16: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms)
 16: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/12
-16: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms)
+16: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms)
 16: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/13
-16: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (7 ms)
-16: [----------] 14 tests from WithParameters/ConstraintsTest (15 ms total)
+16: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms)
+16: [----------] 14 tests from WithParameters/ConstraintsTest (16 ms total)
 16: 
 16: [----------] 11 tests from WithParameters/EnergyOutputTest
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/0
@@ -9891,7 +9921,7 @@
 16: [       OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/4
 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file
-16: 
Reading energy frame      0 time   10.100         
Reading energy frame      1 time   27.500         
Reading energy frame      2 time   44.900         
Reading energy frame      3 time   62.300         
Reading energy frame      4 time   79.700         
Reading energy frame      5 time   97.100         
Reading energy frame      6 time  114.500         
Reading energy frame      7 time  131.900         
Reading energy frame      8 time  149.300         
Reading energy frame      9 time  166.700         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms)
+16: 
Reading energy frame      0 time   10.100         
Reading energy frame      1 time   27.500         
Reading energy frame      2 time   44.900         
Reading energy frame      3 time   62.300         
Reading energy frame      4 time   79.700         
Reading energy frame      5 time   97.100         
Reading energy frame      6 time  114.500         
Reading energy frame      7 time  131.900         
Reading energy frame      8 time  149.300         
Reading energy frame      9 time  166.700         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/5
 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file
 16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms)
@@ -9900,21 +9930,21 @@
 16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/7
 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file
-16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms)
+16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/8
 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file
-16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms)
+16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/9
 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file
 16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/10
 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file
 16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms)
-16: [----------] 11 tests from WithParameters/EnergyOutputTest (13 ms total)
+16: [----------] 11 tests from WithParameters/EnergyOutputTest (16 ms total)
 16: 
 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple
 16: [ RUN      ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0
-16: [       OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (1 ms)
+16: [       OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (0 ms)
 16: [ RUN      ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1
 16: [       OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 (0 ms)
 16: [ RUN      ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/2
@@ -9961,7 +9991,7 @@
 16: [       OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 (0 ms)
 16: [ RUN      ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7
 16: [       OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 (0 ms)
-16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (1 ms total)
+16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (0 ms total)
 16: 
 16: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression
 16: [ RUN      ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0
@@ -10057,7 +10087,7 @@
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/5
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/6
-16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms)
+16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/7
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/8
@@ -10069,14 +10099,14 @@
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/11
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/12
-16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms)
+16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/13
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/14
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/15
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms)
-16: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total)
+16: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total)
 16: 
 16: [----------] 140 tests from Cubic/ParrRahmTest
 16: [ RUN      ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100
@@ -10256,7 +10286,7 @@
 16: [ RUN      ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0
 16: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms)
 16: [ RUN      ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07
-16: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (3 ms)
+16: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms)
 16: [ RUN      ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1
 16: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms)
 16: [ RUN      ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100
@@ -10359,7 +10389,7 @@
 16: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100
 16: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from Cubic/ParrRahmTest (8 ms total)
+16: [----------] 140 tests from Cubic/ParrRahmTest (5 ms total)
 16: 
 16: [----------] 140 tests from Rectilinear/ParrRahmTest
 16: [ RUN      ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100
@@ -10642,7 +10672,7 @@
 16: [       OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100
 16: [       OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from Rectilinear/ParrRahmTest (3 ms total)
+16: [----------] 140 tests from Rectilinear/ParrRahmTest (5 ms total)
 16: 
 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest
 16: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100
@@ -10810,7 +10840,7 @@
 16: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07
 16: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms)
 16: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1
-16: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (8 ms)
+16: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100
 16: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms)
 16: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100
@@ -10925,7 +10955,7 @@
 16: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100
 16: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (12 ms total)
+16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (5 ms total)
 16: 
 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest
 16: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100
@@ -11069,7 +11099,7 @@
 16: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_100
 16: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms)
 16: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100
-16: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (4 ms)
+16: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms)
 16: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1
 16: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms)
 16: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07
@@ -11208,7 +11238,7 @@
 16: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100
 16: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (8 ms total)
+16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (5 ms total)
 16: 
 16: [----------] 140 tests from TruncOct/ParrRahmTest
 16: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100
@@ -11304,7 +11334,7 @@
 16: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0
 16: [       OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms)
 16: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07
-16: [       OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (3 ms)
+16: [       OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms)
 16: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1
 16: [       OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 (0 ms)
 16: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100
@@ -11491,7 +11521,7 @@
 16: [       OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100
 16: [       OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from TruncOct/ParrRahmTest (8 ms total)
+16: [----------] 140 tests from TruncOct/ParrRahmTest (5 ms total)
 16: 
 16: [----------] 140 tests from Other/ParrRahmTest
 16: [ RUN      ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100
@@ -11585,7 +11615,7 @@
 16: [ RUN      ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07
 16: [       OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms)
 16: [ RUN      ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0
-16: [       OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 (4 ms)
+16: [       OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms)
 16: [ RUN      ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07
 16: [       OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms)
 16: [ RUN      ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1
@@ -11774,7 +11804,7 @@
 16: [       OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100
 16: [       OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from Other/ParrRahmTest (8 ms total)
+16: [----------] 140 tests from Other/ParrRahmTest (5 ms total)
 16: 
 16: [----------] 13 tests from WithParameters/SettleTest
 16: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/0
@@ -11790,7 +11820,7 @@
 16: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/5
 16: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms)
 16: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/6
-16: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (3 ms)
+16: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms)
 16: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/7
 16: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms)
 16: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/8
@@ -11803,10 +11833,10 @@
 16: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms)
 16: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/12
 16: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms)
-16: [----------] 13 tests from WithParameters/SettleTest (7 ms total)
+16: [----------] 13 tests from WithParameters/SettleTest (4 ms total)
 16: 
 16: [----------] Global test environment tear-down
-16: [==========] 999 tests from 25 test suites ran. (101 ms total)
+16: [==========] 999 tests from 25 test suites ran. (83 ms total)
 16: [  PASSED  ] 999 tests.
 16/85 Test #16: MdlibUnitTest .............................   Passed    0.19 sec
 test 17
@@ -11828,27 +11858,27 @@
 17: 
 17: [----------] 1 test from BiasTest
 17: [ RUN      ] BiasTest.DetectsCovering
-17: [       OK ] BiasTest.DetectsCovering (0 ms)
-17: [----------] 1 test from BiasTest (0 ms total)
+17: [       OK ] BiasTest.DetectsCovering (1 ms)
+17: [----------] 1 test from BiasTest (1 ms total)
 17: 
 17: [----------] 1 test from biasGridTest
 17: [ RUN      ] biasGridTest.neighborhood
-17: [       OK ] biasGridTest.neighborhood (0 ms)
-17: [----------] 1 test from biasGridTest (0 ms total)
+17: [       OK ] biasGridTest.neighborhood (2 ms)
+17: [----------] 1 test from biasGridTest (2 ms total)
 17: 
 17: [----------] 2 tests from BiasSharingTest
 17: [ RUN      ] BiasSharingTest.SharingWorks
-17: [       OK ] BiasSharingTest.SharingWorks (88 ms)
+17: [       OK ] BiasSharingTest.SharingWorks (1 ms)
 17: [ RUN      ] BiasSharingTest.SharingScalingByMetricWorks
-17: [       OK ] BiasSharingTest.SharingScalingByMetricWorks (89 ms)
-17: [----------] 2 tests from BiasSharingTest (178 ms total)
+17: [       OK ] BiasSharingTest.SharingScalingByMetricWorks (4 ms)
+17: [----------] 2 tests from BiasSharingTest (5 ms total)
 17: 
 17: [----------] 2 tests from BiasFepLambdaStateTest
 17: [ RUN      ] BiasFepLambdaStateTest.DetectsCovering
-17: [       OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms)
+17: [       OK ] BiasFepLambdaStateTest.DetectsCovering (5 ms)
 17: [ RUN      ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy
 17: [       OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms)
-17: [----------] 2 tests from BiasFepLambdaStateTest (1 ms total)
+17: [----------] 2 tests from BiasFepLambdaStateTest (5 ms total)
 17: 
 17: [----------] 8 tests from WithParameters/BiasTest
 17: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0
@@ -11867,7 +11897,7 @@
 17: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms)
 17: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7
 17: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms)
-17: [----------] 8 tests from WithParameters/BiasTest (2 ms total)
+17: [----------] 8 tests from WithParameters/BiasTest (7 ms total)
 17: 
 17: [----------] 2 tests from WithParameters/BiasStateTest
 17: [ RUN      ] WithParameters/BiasStateTest.InitializesFromFile/0
@@ -11883,28 +11913,28 @@
 17: 
 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (10 ms)
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (9 ms)
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (5 ms)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (7 ms)
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms)
-17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (17 ms total)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (7 ms)
+17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (37 ms total)
 17: 
 17: [----------] 3 tests from WithParameters/FrictionMetricTest
 17: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/0
 17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms)
 17: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/1
-17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms)
+17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms)
 17: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/2
-17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (11 ms)
-17: [----------] 3 tests from WithParameters/FrictionMetricTest (13 ms total)
+17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (16 ms)
+17: [----------] 3 tests from WithParameters/FrictionMetricTest (20 ms total)
 17: 
 17: [----------] Global test environment tear-down
-17: [==========] 27 tests from 10 test suites ran. (216 ms total)
+17: [==========] 27 tests from 10 test suites ran. (82 ms total)
 17: [  PASSED  ] 27 tests.
-17/85 Test #17: AwhTest ...................................   Passed    0.24 sec
+17/85 Test #17: AwhTest ...................................   Passed    0.11 sec
 test 18
       Start 18: DensityFittingAppliedForcesUnitTest
 
@@ -11918,7 +11948,7 @@
 18: [       OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms)
 18: [ RUN      ] DensityFittingTest.SingleAtom
 18: [       OK ] DensityFittingTest.SingleAtom (0 ms)
-18: [----------] 2 tests from DensityFittingTest (0 ms total)
+18: [----------] 2 tests from DensityFittingTest (1 ms total)
 18: 
 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest
 18: [ RUN      ] DensityFittingAmplitudeLookupTest.Unity
@@ -11959,12 +11989,12 @@
 18: [       OK ] DensityFittingOptionsTest.KvtToInternal (0 ms)
 18: [ RUN      ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent
 18: [       OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms)
-18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total)
+18: [----------] 8 tests from DensityFittingOptionsTest (1 ms total)
 18: 
 18: [----------] Global test environment tear-down
-18: [==========] 18 tests from 4 test suites ran. (1 ms total)
+18: [==========] 18 tests from 4 test suites ran. (2 ms total)
 18: [  PASSED  ] 18 tests.
-18/85 Test #18: DensityFittingAppliedForcesUnitTest .......   Passed    0.01 sec
+18/85 Test #18: DensityFittingAppliedForcesUnitTest .......   Passed    0.02 sec
 test 19
       Start 19: QMMMAppliedForcesUnitTest
 
@@ -12009,7 +12039,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-19: Setting the LD random seed to -104999841
+19: Setting the LD random seed to -10524737
 19: 
 19: Generated 10 of the 10 non-bonded parameter combinations
 19: 
@@ -12020,7 +12050,7 @@
 19: There are:     4      Water residues
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (4 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (6 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]:
@@ -12045,7 +12075,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-19: Setting the LD random seed to -541152819
+19: Setting the LD random seed to 1773647743
 19: 
 19: Generated 10 of the 10 non-bonded parameter combinations
 19: 
@@ -12056,7 +12086,7 @@
 19: There are:     4      Water residues
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (5 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]:
@@ -12081,7 +12111,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-19: Setting the LD random seed to -19701825
+19: Setting the LD random seed to -369754533
 19: 
 19: Generated 10 of the 10 non-bonded parameter combinations
 19: 
@@ -12092,7 +12122,7 @@
 19: There are:     4      Water residues
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (5 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]:
@@ -12117,7 +12147,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-19: Setting the LD random seed to -353124385
+19: Setting the LD random seed to -369120559
 19: 
 19: Generated 2145 of the 2145 non-bonded parameter combinations
 19: 
@@ -12137,7 +12167,7 @@
 19: Note that mdrun will redetermine rlist based on the actual pair-list setup
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (14 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (17 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]:
@@ -12173,7 +12203,7 @@
 19: There were 5 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-19: Setting the LD random seed to -1011353604
+19: Setting the LD random seed to 2128951135
 19: 
 19: Generated 2145 of the 2145 non-bonded parameter combinations
 19: 
@@ -12195,7 +12225,7 @@
 19: Note that mdrun will redetermine rlist based on the actual pair-list setup
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (9 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (15 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.RemovingQMVsites
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]:
@@ -12219,7 +12249,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-19: Setting the LD random seed to -37814913
+19: Setting the LD random seed to -1108369509
 19: 
 19: Generated 3 of the 6 non-bonded parameter combinations
 19: 
@@ -12231,8 +12261,8 @@
 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms)
-19: [----------] 7 tests from QMMMTopologyPreprocessorTest (35 ms total)
+19: [       OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (5 ms)
+19: [----------] 7 tests from QMMMTopologyPreprocessorTest (57 ms total)
 19: 
 19: [----------] 9 tests from QMMMOptionsTest
 19: [ RUN      ] QMMMOptionsTest.DefaultParameters
@@ -12253,7 +12283,7 @@
 19: [       OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms)
 19: [ RUN      ] QMMMOptionsTest.CP2KInputProcessing
 19: [       OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms)
-19: [----------] 9 tests from QMMMOptionsTest (0 ms total)
+19: [----------] 9 tests from QMMMOptionsTest (1 ms total)
 19: 
 19: [----------] 1 test from QMMMForceProviderTest
 19: [ RUN      ] QMMMForceProviderTest.CanConstructOrNot
@@ -12266,9 +12296,9 @@
 19: [----------] 1 test from QMMMTest (0 ms total)
 19: 
 19: [----------] Global test environment tear-down
-19: [==========] 21 tests from 5 test suites ran. (37 ms total)
+19: [==========] 21 tests from 5 test suites ran. (59 ms total)
 19: [  PASSED  ] 21 tests.
-19/85 Test #19: QMMMAppliedForcesUnitTest .................   Passed    0.06 sec
+19/85 Test #19: QMMMAppliedForcesUnitTest .................   Passed    0.08 sec
 test 20
       Start 20: ColvarsAppliedForcesUnitTest
 
@@ -12302,7 +12332,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-20: Setting the LD random seed to -1979728133
+20: Setting the LD random seed to -100671523
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12313,7 +12343,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (4 ms)
+20: [       OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (8 ms)
 20: [ RUN      ] ColvarsPreProcessorTest.CheckValuesFourWaters
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]:
@@ -12338,7 +12368,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-20: Setting the LD random seed to -1079674961
+20: Setting the LD random seed to -83890990
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12349,7 +12379,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (5 ms)
+20: [       OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (10 ms)
 20: [ RUN      ] ColvarsPreProcessorTest.CheckNestedInputFiles
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]:
@@ -12374,7 +12404,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-20: Setting the LD random seed to -136840898
+20: Setting the LD random seed to 2146099179
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12385,7 +12415,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms)
+20: [       OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (8 ms)
 20: [ RUN      ] ColvarsPreProcessorTest.WrongColvarsInput
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]:
@@ -12410,7 +12440,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-20: Setting the LD random seed to 1610605811
+20: Setting the LD random seed to -75581442
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12421,8 +12451,8 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.WrongColvarsInput (4 ms)
-20: [----------] 4 tests from ColvarsPreProcessorTest (18 ms total)
+20: [       OK ] ColvarsPreProcessorTest.WrongColvarsInput (7 ms)
+20: [----------] 4 tests from ColvarsPreProcessorTest (35 ms total)
 20: 
 20: [----------] 1 test from ColvarsTest
 20: [ RUN      ] ColvarsTest.ForceProviderLackingInputThrows
@@ -12462,7 +12492,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-20: Setting the LD random seed to -2281477
+20: Setting the LD random seed to 2136356599
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12473,8 +12503,8 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsOptionsTest.InternalsToKvtAndBack (3 ms)
-20: [----------] 5 tests from ColvarsOptionsTest (5 ms total)
+20: [       OK ] ColvarsOptionsTest.InternalsToKvtAndBack (6 ms)
+20: [----------] 5 tests from ColvarsOptionsTest (7 ms total)
 20: 
 20: [----------] 5 tests from ColvarsForceProviderTest
 20: [ RUN      ] ColvarsForceProviderTest.CanConstructOrNot
@@ -12503,7 +12533,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-20: Setting the LD random seed to -201359489
+20: Setting the LD random seed to 972732621
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12514,7 +12544,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.SimpleInputs (4 ms)
+20: [       OK ] ColvarsForceProviderTest.SimpleInputs (6 ms)
 20: [ RUN      ] ColvarsForceProviderTest.WrongColvarsInput
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]:
@@ -12539,7 +12569,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-20: Setting the LD random seed to 2147477427
+20: Setting the LD random seed to 2004746169
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12550,7 +12580,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms)
+20: [       OK ] ColvarsForceProviderTest.WrongColvarsInput (5 ms)
 20: [ RUN      ] ColvarsForceProviderTest.CalculateForces4water
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]:
@@ -12575,7 +12605,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-20: Setting the LD random seed to 1602090975
+20: Setting the LD random seed to -276177025
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -12586,7 +12616,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.CalculateForces4water (39 ms)
+20: [       OK ] ColvarsForceProviderTest.CalculateForces4water (8 ms)
 20: [ RUN      ] ColvarsForceProviderTest.CalculateForcesAlanine
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]:
@@ -12611,7 +12641,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-20: Setting the LD random seed to 2130176504
+20: Setting the LD random seed to -16880818
 20: 
 20: Generated 2211 of the 2211 non-bonded parameter combinations
 20: 
@@ -12631,13 +12661,13 @@
 20: Note that mdrun will redetermine rlist based on the actual pair-list setup
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.CalculateForcesAlanine (32 ms)
-20: [----------] 5 tests from ColvarsForceProviderTest (79 ms total)
+20: [       OK ] ColvarsForceProviderTest.CalculateForcesAlanine (19 ms)
+20: [----------] 5 tests from ColvarsForceProviderTest (40 ms total)
 20: 
 20: [----------] Global test environment tear-down
-20: [==========] 15 tests from 4 test suites ran. (103 ms total)
+20: [==========] 15 tests from 4 test suites ran. (83 ms total)
 20: [  PASSED  ] 15 tests.
-20/85 Test #20: ColvarsAppliedForcesUnitTest ..............   Passed    0.12 sec
+20/85 Test #20: ColvarsAppliedForcesUnitTest ..............   Passed    0.11 sec
 test 21
       Start 21: AppliedForcesUnitTest
 
@@ -12716,7 +12746,7 @@
 22: [       OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms)
 22: [ RUN      ] Bond/ListedForcesTest.Ifunc/23
 22: [       OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms)
-22: [----------] 24 tests from Bond/ListedForcesTest (2 ms total)
+22: [----------] 24 tests from Bond/ListedForcesTest (7 ms total)
 22: 
 22: [----------] 33 tests from Angle/ListedForcesTest
 22: [ RUN      ] Angle/ListedForcesTest.Ifunc/0
@@ -12785,7 +12815,7 @@
 22: [       OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms)
 22: [ RUN      ] Angle/ListedForcesTest.Ifunc/32
 22: [       OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms)
-22: [----------] 33 tests from Angle/ListedForcesTest (2 ms total)
+22: [----------] 33 tests from Angle/ListedForcesTest (8 ms total)
 22: 
 22: [----------] 18 tests from Dihedral/ListedForcesTest
 22: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/0
@@ -12824,7 +12854,7 @@
 22: [       OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms)
 22: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/17
 22: [       OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms)
-22: [----------] 18 tests from Dihedral/ListedForcesTest (1 ms total)
+22: [----------] 18 tests from Dihedral/ListedForcesTest (5 ms total)
 22: 
 22: [----------] 12 tests from Polarize/ListedForcesTest
 22: [ RUN      ] Polarize/ListedForcesTest.Ifunc/0
@@ -12851,7 +12881,7 @@
 22: [       OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms)
 22: [ RUN      ] Polarize/ListedForcesTest.Ifunc/11
 22: [       OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms)
-22: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total)
+22: [----------] 12 tests from Polarize/ListedForcesTest (2 ms total)
 22: 
 22: [----------] 18 tests from Restraints/ListedForcesTest
 22: [ RUN      ] Restraints/ListedForcesTest.Ifunc/0
@@ -12890,7 +12920,7 @@
 22: [       OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms)
 22: [ RUN      ] Restraints/ListedForcesTest.Ifunc/17
 22: [       OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms)
-22: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total)
+22: [----------] 18 tests from Restraints/ListedForcesTest (4 ms total)
 22: 
 22: [----------] 3 tests from BondZeroLength/ListedForcesTest
 22: [ RUN      ] BondZeroLength/ListedForcesTest.Ifunc/0
@@ -12935,7 +12965,7 @@
 22: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms)
 22: [ RUN      ] 14Interaction/ListedForcesPairsTest.Ifunc/11
 22: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms)
-22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total)
+22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (3 ms total)
 22: 
 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest
 22: [ RUN      ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0
@@ -12959,9 +12989,9 @@
 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total)
 22: 
 22: [----------] Global test environment tear-down
-22: [==========] 132 tests from 9 test suites ran. (11 ms total)
+22: [==========] 132 tests from 9 test suites ran. (33 ms total)
 22: [  PASSED  ] 132 tests.
-22/85 Test #22: ListedForcesTest ..........................   Passed    0.04 sec
+22/85 Test #22: ListedForcesTest ..........................   Passed    0.06 sec
 test 23
       Start 23: NbnxmTests
 
@@ -13015,13 +13045,13 @@
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (3 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (9 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (9 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (3 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (8 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (7 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB
@@ -13051,25 +13081,25 @@
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (3 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (6 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (7 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (6 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (3 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (3 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB
@@ -13087,7 +13117,7 @@
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (3 ms)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch
@@ -13130,7 +13160,7 @@
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms)
-23: [----------] 60 tests from NbnxmKernelTest (108 ms total)
+23: [----------] 60 tests from NbnxmKernelTest (131 ms total)
 23: 
 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest
 23: [ RUN      ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0
@@ -13140,9 +13170,9 @@
 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total)
 23: 
 23: [----------] Global test environment tear-down
-23: [==========] 80 tests from 3 test suites ran. (108 ms total)
+23: [==========] 80 tests from 3 test suites ran. (132 ms total)
 23: [  PASSED  ] 80 tests.
-23/85 Test #23: NbnxmTests ................................   Passed    0.13 sec
+23/85 Test #23: NbnxmTests ................................   Passed    0.17 sec
 test 24
       Start 24: CommandLineUnitTests
 
@@ -13291,7 +13321,7 @@
 24: [       OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms)
 24: [ RUN      ] ParseCommonArgsTest.CanKeepUnknownArgs
 24: [       OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms)
-24: [----------] 22 tests from ParseCommonArgsTest (0 ms total)
+24: [----------] 22 tests from ParseCommonArgsTest (1 ms total)
 24: 
 24: [----------] Global test environment tear-down
 24: [==========] 60 tests from 7 test suites ran. (4 ms total)
@@ -13332,7 +13362,7 @@
 25: [----------] Global test environment tear-down
 25: [==========] 9 tests from 2 test suites ran. (0 ms total)
 25: [  PASSED  ] 9 tests.
-25/85 Test #25: DomDecTests ...............................   Passed    0.01 sec
+25/85 Test #25: DomDecTests ...............................   Passed    0.02 sec
 test 26
       Start 26: DomDecMpiTests
 
@@ -13343,19 +13373,19 @@
 26: [----------] Global test environment set-up.
 26: [----------] 4 tests from HaloExchangeTest
 26: [ RUN      ] HaloExchangeTest.Coordinates1dHaloWith1Pulse
-26: [       OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (21 ms)
+26: [       OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (1 ms)
 26: [ RUN      ] HaloExchangeTest.Coordinates1dHaloWith2Pulses
-26: [       OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (16 ms)
+26: [       OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms)
 26: [ RUN      ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim
-26: [       OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (43 ms)
+26: [       OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms)
 26: [ RUN      ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1
-26: [       OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (47 ms)
-26: [----------] 4 tests from HaloExchangeTest (129 ms total)
+26: [       OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms)
+26: [----------] 4 tests from HaloExchangeTest (2 ms total)
 26: 
 26: [----------] Global test environment tear-down
-26: [==========] 4 tests from 1 test suite ran. (129 ms total)
+26: [==========] 4 tests from 1 test suite ran. (2 ms total)
 26: [  PASSED  ] 4 tests.
-26/85 Test #26: DomDecMpiTests ............................   Passed    0.16 sec
+26/85 Test #26: DomDecMpiTests ............................   Passed    0.04 sec
 test 27
       Start 27: EwaldUnitTests
 
@@ -13381,7 +13411,7 @@
 27: 
 27: [----------] 108 tests from Pme_SplineAndSpreadTest
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread
@@ -13393,13 +13423,13 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread
@@ -13411,11 +13441,11 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread
@@ -13429,11 +13459,11 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (2 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread
@@ -13447,11 +13477,11 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (2 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread
@@ -13467,9 +13497,9 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread
@@ -13483,11 +13513,11 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread
@@ -13501,11 +13531,11 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread
@@ -13519,9 +13549,9 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline
@@ -13531,13 +13561,13 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread
@@ -13559,7 +13589,7 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread
@@ -13596,7 +13626,7 @@
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
-27: [----------] 108 tests from Pme_SplineAndSpreadTest (83 ms total)
+27: [----------] 108 tests from Pme_SplineAndSpreadTest (105 ms total)
 27: 
 27: [----------] 64 tests from Pme_SolveTest
 27: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -13694,7 +13724,7 @@
 27: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_
 27: [       OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms)
 27: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy
-27: [       OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms)
+27: [       OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms)
 27: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped
 27: Test is being skipped because:
@@ -13822,7 +13852,7 @@
 27: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_
 27: [       OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms)
 27: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy
-27: [       OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (2 ms)
+27: [       OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms)
 27: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped
 27: Test is being skipped because:
@@ -13855,7 +13885,7 @@
 27: [       OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms)
 27: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy
 27: [       OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms)
-27: [----------] 64 tests from Pme_SolveTest (11 ms total)
+27: [----------] 64 tests from Pme_SolveTest (7 ms total)
 27: 
 27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest
 27: [ RUN      ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -14068,7 +14098,7 @@
 27: [ RUN      ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_
 27: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms)
 27: [ RUN      ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy
-27: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (4 ms)
+27: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms)
 27: [ RUN      ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_
 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped
 27: Test is being skipped because:
@@ -14117,7 +14147,7 @@
 27: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms)
 27: [ RUN      ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy
 27: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms)
-27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (8 ms total)
+27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (4 ms total)
 27: 
 27: [----------] 64 tests from PmeDiffEps_SolveTest
 27: [ RUN      ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -14376,7 +14406,7 @@
 27: [       OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms)
 27: [ RUN      ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy
 27: [       OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms)
-27: [----------] 64 tests from PmeDiffEps_SolveTest (7 ms total)
+27: [----------] 64 tests from PmeDiffEps_SolveTest (6 ms total)
 27: 
 27: [----------] 72 tests from Pme_GatherTest
 27: [ RUN      ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom
@@ -14523,7 +14553,7 @@
 27: [       OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms)
 27: [ RUN      ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms
 27: [       OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms)
-27: [----------] 72 tests from Pme_GatherTest (8 ms total)
+27: [----------] 72 tests from Pme_GatherTest (9 ms total)
 27: 
 27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest
 27: [ RUN      ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0
@@ -14540,7 +14570,7 @@
 27: 
 27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0
-27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms)
+27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2
@@ -14564,7 +14594,7 @@
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12
-27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms)
+27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (1 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14
@@ -14574,7 +14604,7 @@
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17
-27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms)
+27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19
@@ -14587,10 +14617,10 @@
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms)
-27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (22 ms total)
+27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (20 ms total)
 27: 
 27: [----------] Global test environment tear-down
-27: [==========] 407 tests from 9 test suites ran. (146 ms total)
+27: [==========] 407 tests from 9 test suites ran. (158 ms total)
 27: [  PASSED  ] 311 tests.
 27: [  SKIPPED ] 96 tests, listed below:
 27: [  SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -14689,7 +14719,7 @@
 27: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy
 27: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_
 27: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy
-27/85 Test #27: EwaldUnitTests ............................   Passed    0.18 sec
+27/85 Test #27: EwaldUnitTests ............................   Passed    0.20 sec
 test 28
       Start 28: FFTUnitTests
 
@@ -14700,15 +14730,15 @@
 28: [----------] Global test environment set-up.
 28: [----------] 2 tests from ManyFFTTest
 28: [ RUN      ] ManyFFTTest.Complex1DLength48Multi5Test
-28: [       OK ] ManyFFTTest.Complex1DLength48Multi5Test (2 ms)
+28: [       OK ] ManyFFTTest.Complex1DLength48Multi5Test (6 ms)
 28: [ RUN      ] ManyFFTTest.Real1DLength48Multi5Test
-28: [       OK ] ManyFFTTest.Real1DLength48Multi5Test (3 ms)
-28: [----------] 2 tests from ManyFFTTest (6 ms total)
+28: [       OK ] ManyFFTTest.Real1DLength48Multi5Test (7 ms)
+28: [----------] 2 tests from ManyFFTTest (14 ms total)
 28: 
 28: [----------] 1 test from FFTTest
 28: [ RUN      ] FFTTest.Real2DLength18_15Test
-28: [       OK ] FFTTest.Real2DLength18_15Test (1 ms)
-28: [----------] 1 test from FFTTest (1 ms total)
+28: [       OK ] FFTTest.Real2DLength18_15Test (3 ms)
+28: [----------] 1 test from FFTTest (3 ms total)
 28: 
 28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/0
@@ -14718,7 +14748,7 @@
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/2
 28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/3
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/4
 28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/0
@@ -14728,22 +14758,22 @@
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/2
 28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/3
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/3 (1 ms)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/3 (3 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/4
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/4 (3 ms)
-28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (9 ms total)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/4 (5 ms)
+28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (15 ms total)
 28: 
 28: [----------] 2 tests from Works/ParameterizedFFTTest3D
 28: [ RUN      ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9
 28: [       OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms)
 28: [ RUN      ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10
 28: [       OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms)
-28: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total)
+28: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total)
 28: 
 28: [----------] Global test environment tear-down
-28: [==========] 15 tests from 4 test suites ran. (19 ms total)
+28: [==========] 15 tests from 4 test suites ran. (35 ms total)
 28: [  PASSED  ] 15 tests.
-28/85 Test #28: FFTUnitTests ..............................   Passed    0.05 sec
+28/85 Test #28: FFTUnitTests ..............................   Passed    0.07 sec
 test 29
       Start 29: GpuUtilsUnitTests
 
@@ -14947,9 +14977,9 @@
 29: [----------] 4 tests from AllocatorTest/3 (0 ms total)
 29: 
 29: [----------] Global test environment tear-down
-29: [==========] 64 tests from 22 test suites ran. (0 ms total)
+29: [==========] 64 tests from 22 test suites ran. (1 ms total)
 29: [  PASSED  ] 64 tests.
-29/85 Test #29: GpuUtilsUnitTests .........................   Passed    0.03 sec
+29/85 Test #29: GpuUtilsUnitTests .........................   Passed    0.04 sec
 test 30
       Start 30: HardwareUnitTests
 
@@ -14965,14 +14995,14 @@
 30: 
 30: [----------] 4 tests from HardwareTopologyTest
 30: [ RUN      ] HardwareTopologyTest.Execute
-30: [       OK ] HardwareTopologyTest.Execute (7 ms)
+30: [       OK ] HardwareTopologyTest.Execute (14 ms)
 30: [ RUN      ] HardwareTopologyTest.HwlocExecute
-30: [       OK ] HardwareTopologyTest.HwlocExecute (11 ms)
+30: [       OK ] HardwareTopologyTest.HwlocExecute (12 ms)
 30: [ RUN      ] HardwareTopologyTest.ProcessorSelfconsistency
-30: [       OK ] HardwareTopologyTest.ProcessorSelfconsistency (8 ms)
+30: [       OK ] HardwareTopologyTest.ProcessorSelfconsistency (11 ms)
 30: [ RUN      ] HardwareTopologyTest.NumaCacheSelfconsistency
-30: [       OK ] HardwareTopologyTest.NumaCacheSelfconsistency (7 ms)
-30: [----------] 4 tests from HardwareTopologyTest (34 ms total)
+30: [       OK ] HardwareTopologyTest.NumaCacheSelfconsistency (9 ms)
+30: [----------] 4 tests from HardwareTopologyTest (48 ms total)
 30: 
 30: [----------] 1 test from DevicesManagerTest
 30: [ RUN      ] DevicesManagerTest.Serialization
@@ -14981,7 +15011,7 @@
 30: 
 30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest
 30: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0
-30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms)
+30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms)
 30: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1
 30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms)
 30: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2
@@ -14989,12 +15019,12 @@
 30: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3
 30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms)
 30: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4
-30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (1 ms)
+30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms)
 30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total)
 30: 
 30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest
 30: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0
-30: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms)
+30: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms)
 30: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1
 30: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms)
 30: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2
@@ -15003,34 +15033,34 @@
 30: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms)
 30: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4
 30: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms)
-30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total)
+30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total)
 30: 
 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest
 30: [ RUN      ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0
-30: [       OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (1 ms)
+30: [       OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms)
 30: [ RUN      ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1
 30: [       OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms)
-30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (2 ms total)
+30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total)
 30: 
 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest
 30: [ RUN      ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
 30: [       OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms)
-30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total)
+30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total)
 30: 
 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest
 30: [ RUN      ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
-30: [       OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms)
+30: [       OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms)
 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total)
 30: 
 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest
 30: [ RUN      ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
-30: [       OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms)
-30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total)
+30: [       OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms)
+30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total)
 30: 
 30: [----------] Global test environment tear-down
-30: [==========] 21 tests from 9 test suites ran. (46 ms total)
+30: [==========] 21 tests from 9 test suites ran. (62 ms total)
 30: [  PASSED  ] 21 tests.
-30/85 Test #30: HardwareUnitTests .........................   Passed    0.06 sec
+30/85 Test #30: HardwareUnitTests .........................   Passed    0.09 sec
 test 31
       Start 31: MathUnitTests
 
@@ -15129,18 +15159,18 @@
 31: [ RUN      ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect
 31: [       OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationIsOne
-31: [       OK ] DensitySimilarityTest.CrossCorrelationIsOne (14 ms)
+31: [       OK ] DensitySimilarityTest.CrossCorrelationIsOne (31 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated
-31: [       OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (13 ms)
+31: [       OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (22 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated
-31: [       OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms)
+31: [       OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect
 31: [       OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms)
 31: [ RUN      ] DensitySimilarityTest.NormalizationCorrect
 31: [       OK ] DensitySimilarityTest.NormalizationCorrect (0 ms)
 31: [ RUN      ] DensitySimilarityTest.NormalizationAllNonPositive
 31: [       OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms)
-31: [----------] 14 tests from DensitySimilarityTest (29 ms total)
+31: [----------] 14 tests from DensitySimilarityTest (56 ms total)
 31: 
 31: [----------] 6 tests from StructureSimilarityTest
 31: [ RUN      ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD
@@ -15219,7 +15249,7 @@
 31: [       OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms)
 31: [ RUN      ] FunctionTest.ErfAndErfInvAreInversesDouble
 31: [       OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms)
-31: [----------] 21 tests from FunctionTest (0 ms total)
+31: [----------] 21 tests from FunctionTest (1 ms total)
 31: 
 31: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char
 31: [ RUN      ] FunctionTestIntegerTypes/0.IsPowerOfTwo
@@ -15423,10 +15453,10 @@
 31: 
 31: [----------] 2 tests from NelderMead
 31: [ RUN      ] NelderMead.Optimizes2DFunctionCorrectly
-31: [       OK ] NelderMead.Optimizes2DFunctionCorrectly (23 ms)
+31: [       OK ] NelderMead.Optimizes2DFunctionCorrectly (17 ms)
 31: [ RUN      ] NelderMead.Optimizes3DFunctorCorrectly
 31: [       OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms)
-31: [----------] 2 tests from NelderMead (23 ms total)
+31: [----------] 2 tests from NelderMead (17 ms total)
 31: 
 31: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator<int>
 31: [ RUN      ] PaddedVectorTest/0.DefaultConstructorWorks
@@ -15762,9 +15792,9 @@
 31: [----------] 40 tests from RVecTest (0 ms total)
 31: 
 31: [----------] Global test environment tear-down
-31: [==========] 304 tests from 38 test suites ran. (55 ms total)
+31: [==========] 304 tests from 38 test suites ran. (78 ms total)
 31: [  PASSED  ] 304 tests.
-31/85 Test #31: MathUnitTests .............................   Passed    0.09 sec
+31/85 Test #31: MathUnitTests .............................   Passed    0.11 sec
 test 32
       Start 32: MdrunUtilityUnitTests
 
@@ -15821,10 +15851,10 @@
 32: [ RUN      ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing
 32: NOTE: Affinity setting for 1/2 threads failed.
 32: [       OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms)
-32: [----------] 17 tests from ThreadAffinityTest (3 ms total)
+32: [----------] 17 tests from ThreadAffinityTest (4 ms total)
 32: 
 32: [----------] Global test environment tear-down
-32: [==========] 21 tests from 2 test suites ran. (3 ms total)
+32: [==========] 21 tests from 2 test suites ran. (4 ms total)
 32: [  PASSED  ] 21 tests.
 32/85 Test #32: MdrunUtilityUnitTests .....................   Passed    0.03 sec
 test 33
@@ -15837,40 +15867,40 @@
 33: [----------] Global test environment set-up.
 33: [----------] 6 tests from ThreadAffinityMultiRankTest
 33: [ RUN      ] ThreadAffinityMultiRankTest.PinsWholeNode
-33: [       OK ] ThreadAffinityMultiRankTest.PinsWholeNode (66 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.PinsWholeNode (3 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride
-33: [       OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (91 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (2 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.PinsTwoNodes
-33: [       OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (59 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled
-33: [       OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (28 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (1 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto
-33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (52 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (1 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce
-33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (103 ms)
-33: [----------] 6 tests from ThreadAffinityMultiRankTest (402 ms total)
+33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (1 ms)
+33: [----------] 6 tests from ThreadAffinityMultiRankTest (10 ms total)
 33: 
 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (49 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (33 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (97 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (130 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (62 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (16 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (36 ms)
-33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (428 ms total)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (1 ms)
+33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (9 ms total)
 33: 
 33: [----------] Global test environment tear-down
-33: [==========] 13 tests from 2 test suites ran. (830 ms total)
+33: [==========] 13 tests from 2 test suites ran. (19 ms total)
 33: [  PASSED  ] 13 tests.
-33/85 Test #33: MdrunUtilityMpiUnitTests ..................   Passed    0.85 sec
+33/85 Test #33: MdrunUtilityMpiUnitTests ..................   Passed    0.04 sec
 test 34
       Start 34: MDSpanTests
 
@@ -16002,8 +16032,8 @@
 35: [ RUN      ] CheckpointDataTest.SingleDataTest
 35: [       OK ] CheckpointDataTest.SingleDataTest (1 ms)
 35: [ RUN      ] CheckpointDataTest.MultiDataTest
-35: [       OK ] CheckpointDataTest.MultiDataTest (4 ms)
-35: [----------] 2 tests from CheckpointDataTest (6 ms total)
+35: [       OK ] CheckpointDataTest.MultiDataTest (7 ms)
+35: [----------] 2 tests from CheckpointDataTest (8 ms total)
 35: 
 35: [----------] 7 tests from ForceBuffers
 35: [ RUN      ] ForceBuffers.ConstructsUnpinned
@@ -16156,7 +16186,7 @@
 35: [       OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms)
 35: [ RUN      ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3
 35: [       OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms)
-35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total)
+35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (2 ms total)
 35: 
 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest
 35: [ RUN      ] ChecksStepInterval/MtsIntervalTest.Works/0
@@ -16192,9 +16222,9 @@
 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total)
 35: 
 35: [----------] Global test environment tear-down
-35: [==========] 97 tests from 7 test suites ran. (7 ms total)
+35: [==========] 97 tests from 7 test suites ran. (12 ms total)
 35: [  PASSED  ] 97 tests.
-35/85 Test #35: MdtypesUnitTest ...........................   Passed    0.03 sec
+35/85 Test #35: MdtypesUnitTest ...........................   Passed    0.04 sec
 test 36
       Start 36: OnlineHelpUnitTests
 
@@ -16257,12 +16287,12 @@
 36: [       OK ] HelpWriterContextTest.FormatsGridTable (0 ms)
 36: [ RUN      ] HelpWriterContextTest.FormatsTitles
 36: [       OK ] HelpWriterContextTest.FormatsTitles (0 ms)
-36: [----------] 11 tests from HelpWriterContextTest (0 ms total)
+36: [----------] 11 tests from HelpWriterContextTest (1 ms total)
 36: 
 36: [----------] Global test environment tear-down
-36: [==========] 22 tests from 4 test suites ran. (1 ms total)
+36: [==========] 22 tests from 4 test suites ran. (3 ms total)
 36: [  PASSED  ] 22 tests.
-36/85 Test #36: OnlineHelpUnitTests .......................   Passed    0.01 sec
+36/85 Test #36: OnlineHelpUnitTests .......................   Passed    0.02 sec
 test 37
       Start 37: OptionsUnitTests
 
@@ -16499,8 +16529,8 @@
 37: 
 37: [----------] 1 test from TreeValueSupportAssignErrorTest
 37: [ RUN      ] TreeValueSupportAssignErrorTest.HandlesInvalidValue
-37: [       OK ] TreeValueSupportAssignErrorTest.HandlesInvalidValue (4 ms)
-37: [----------] 1 test from TreeValueSupportAssignErrorTest (4 ms total)
+37: [       OK ] TreeValueSupportAssignErrorTest.HandlesInvalidValue (0 ms)
+37: [----------] 1 test from TreeValueSupportAssignErrorTest (0 ms total)
 37: 
 37: [----------] 5 tests from TreeValueSupportCheckTest
 37: [ RUN      ] TreeValueSupportCheckTest.HandlesEmpty
@@ -16545,12 +16575,12 @@
 37: [       OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms)
 37: [ RUN      ] TreeValueSupportTest.SupportsEnumOption
 37: [       OK ] TreeValueSupportTest.SupportsEnumOption (0 ms)
-37: [----------] 7 tests from TreeValueSupportTest (0 ms total)
+37: [----------] 7 tests from TreeValueSupportTest (1 ms total)
 37: 
 37: [----------] Global test environment tear-down
 37: [==========] 111 tests from 18 test suites ran. (7 ms total)
 37: [  PASSED  ] 111 tests.
-37/85 Test #37: OptionsUnitTests ..........................   Passed    0.02 sec
+37/85 Test #37: OptionsUnitTests ..........................   Passed    0.03 sec
 test 38
       Start 38: PbcutilUnitTest
 
@@ -16646,12 +16676,12 @@
 38: [       OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms)
 38: [ RUN      ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26
 38: [       OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms)
-38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (2 ms total)
+38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (8 ms total)
 38: 
 38: [----------] Global test environment tear-down
-38: [==========] 37 tests from 5 test suites ran. (3 ms total)
+38: [==========] 37 tests from 5 test suites ran. (9 ms total)
 38: [  PASSED  ] 37 tests.
-38/85 Test #38: PbcutilUnitTest ...........................   Passed    0.02 sec
+38/85 Test #38: PbcutilUnitTest ...........................   Passed    0.03 sec
 test 39
       Start 39: RandomUnitTests
 
@@ -16779,9 +16809,9 @@
 39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total)
 39: 
 39: [----------] Global test environment tear-down
-39: [==========] 44 tests from 10 test suites ran. (1 ms total)
+39: [==========] 44 tests from 10 test suites ran. (4 ms total)
 39: [  PASSED  ] 44 tests.
-39/85 Test #39: RandomUnitTests ...........................   Passed    0.02 sec
+39/85 Test #39: RandomUnitTests ...........................   Passed    0.03 sec
 test 40
       Start 40: RestraintTests
 
@@ -16809,26 +16839,26 @@
 41: [----------] Global test environment set-up.
 41: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable
 41: [ RUN      ] SplineTableTest/0.HandlesIncorrectInput
-41: [       OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms)
+41: [       OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms)
 41: [ RUN      ] SplineTableTest/0.Sinc
 41: [       OK ] SplineTableTest/0.Sinc (0 ms)
 41: [ RUN      ] SplineTableTest/0.LJ12
-41: [       OK ] SplineTableTest/0.LJ12 (5 ms)
+41: [       OK ] SplineTableTest/0.LJ12 (13 ms)
 41: [ RUN      ] SplineTableTest/0.PmeCorrection
-41: [       OK ] SplineTableTest/0.PmeCorrection (0 ms)
+41: [       OK ] SplineTableTest/0.PmeCorrection (1 ms)
 41: [ RUN      ] SplineTableTest/0.HandlesIncorrectNumericalInput
 41: [       OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms)
 41: [ RUN      ] SplineTableTest/0.NumericalInputPmeCorr
-41: [       OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms)
+41: [       OK ] SplineTableTest/0.NumericalInputPmeCorr (1 ms)
 41: [ RUN      ] SplineTableTest/0.TwoFunctions
-41: [       OK ] SplineTableTest/0.TwoFunctions (9 ms)
+41: [       OK ] SplineTableTest/0.TwoFunctions (19 ms)
 41: [ RUN      ] SplineTableTest/0.ThreeFunctions
-41: [       OK ] SplineTableTest/0.ThreeFunctions (10 ms)
+41: [       OK ] SplineTableTest/0.ThreeFunctions (17 ms)
 41: [ RUN      ] SplineTableTest/0.Simd
-41: [       OK ] SplineTableTest/0.Simd (2 ms)
+41: [       OK ] SplineTableTest/0.Simd (3 ms)
 41: [ RUN      ] SplineTableTest/0.SimdTwoFunctions
-41: [       OK ] SplineTableTest/0.SimdTwoFunctions (8 ms)
-41: [----------] 10 tests from SplineTableTest/0 (38 ms total)
+41: [       OK ] SplineTableTest/0.SimdTwoFunctions (11 ms)
+41: [----------] 10 tests from SplineTableTest/0 (71 ms total)
 41: 
 41: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable
 41: [ RUN      ] SplineTableTest/1.HandlesIncorrectInput
@@ -16838,7 +16868,7 @@
 41: [ RUN      ] SplineTableTest/1.LJ12
 41: [       OK ] SplineTableTest/1.LJ12 (0 ms)
 41: [ RUN      ] SplineTableTest/1.PmeCorrection
-41: [       OK ] SplineTableTest/1.PmeCorrection (1 ms)
+41: [       OK ] SplineTableTest/1.PmeCorrection (0 ms)
 41: [ RUN      ] SplineTableTest/1.HandlesIncorrectNumericalInput
 41: [       OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms)
 41: [ RUN      ] SplineTableTest/1.NumericalInputPmeCorr
@@ -16851,12 +16881,12 @@
 41: [       OK ] SplineTableTest/1.Simd (0 ms)
 41: [ RUN      ] SplineTableTest/1.SimdTwoFunctions
 41: [       OK ] SplineTableTest/1.SimdTwoFunctions (1 ms)
-41: [----------] 10 tests from SplineTableTest/1 (7 ms total)
+41: [----------] 10 tests from SplineTableTest/1 (8 ms total)
 41: 
 41: [----------] Global test environment tear-down
-41: [==========] 20 tests from 2 test suites ran. (46 ms total)
+41: [==========] 20 tests from 2 test suites ran. (79 ms total)
 41: [  PASSED  ] 20 tests.
-41/85 Test #41: TableUnitTests ............................   Passed    0.06 sec
+41/85 Test #41: TableUnitTests ............................   Passed    0.10 sec
 test 42
       Start 42: TaskAssignmentUnitTests
 
@@ -16880,7 +16910,7 @@
 42: [----------] Global test environment tear-down
 42: [==========] 3 tests from 2 test suites ran. (0 ms total)
 42: [  PASSED  ] 3 tests.
-42/85 Test #42: TaskAssignmentUnitTests ...................   Passed    0.01 sec
+42/85 Test #42: TaskAssignmentUnitTests ...................   Passed    0.02 sec
 test 43
       Start 43: GmxTimingTests
 
@@ -16899,15 +16929,15 @@
 43: [ RUN      ] TimingTest.SubElementNoCountingWorks
 43: [       OK ] TimingTest.SubElementNoCountingWorks (0 ms)
 43: [ RUN      ] TimingTest.RunWallCycle
-43: [       OK ] TimingTest.RunWallCycle (2 ms)
+43: [       OK ] TimingTest.RunWallCycle (1 ms)
 43: [ RUN      ] TimingTest.RunWallCycleSub
 43: [       OK ] TimingTest.RunWallCycleSub (0 ms)
-43: [----------] 6 tests from TimingTest (2 ms total)
+43: [----------] 6 tests from TimingTest (1 ms total)
 43: 
 43: [----------] Global test environment tear-down
-43: [==========] 6 tests from 1 test suite ran. (2 ms total)
+43: [==========] 6 tests from 1 test suite ran. (1 ms total)
 43: [  PASSED  ] 6 tests.
-43/85 Test #43: GmxTimingTests ............................   Passed    0.01 sec
+43/85 Test #43: GmxTimingTests ............................   Passed    0.02 sec
 test 44
       Start 44: TopologyTest
 
@@ -16961,7 +16991,7 @@
 44:          be removed in a future GROMACS version. Please, consider
 44:          using another file format for your input.
 44: 
-44: [       OK ] IndexTest.AnalyseWorksDefaultGroups (5 ms)
+44: [       OK ] IndexTest.AnalyseWorksDefaultGroups (6 ms)
 44: [ RUN      ] IndexTest.WriteIndexWorks
 44: 
 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -16973,7 +17003,7 @@
 44:          be removed in a future GROMACS version. Please, consider
 44:          using another file format for your input.
 44: 
-44: [       OK ] IndexTest.WriteIndexWorks (1 ms)
+44: [       OK ] IndexTest.WriteIndexWorks (4 ms)
 44: [ RUN      ] IndexTest.WriteAndReadIndexWorks
 44: 
 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -16985,8 +17015,8 @@
 44:          be removed in a future GROMACS version. Please, consider
 44:          using another file format for your input.
 44: 
-44: [       OK ] IndexTest.WriteAndReadIndexWorks (1 ms)
-44: [----------] 3 tests from IndexTest (8 ms total)
+44: [       OK ] IndexTest.WriteAndReadIndexWorks (4 ms)
+44: [----------] 3 tests from IndexTest (15 ms total)
 44: 
 44: [----------] 4 tests from MtopTest
 44: [ RUN      ] MtopTest.RangeBasedLoop
@@ -17033,7 +17063,7 @@
 44: [       OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms)
 44: [ RUN      ] StringTableTest.CanCopyToLegacyTable
 44: [       OK ] StringTableTest.CanCopyToLegacyTable (0 ms)
-44: [----------] 13 tests from StringTableTest (0 ms total)
+44: [----------] 13 tests from StringTableTest (2 ms total)
 44: 
 44: [----------] 6 tests from LegacySymtabTest
 44: [ RUN      ] LegacySymtabTest.EmptyOnOpen
@@ -17280,15 +17310,15 @@
 44: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms)
 44: [ RUN      ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53
 44: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms)
-44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (5 ms total)
+44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (16 ms total)
 44: 
 44: [----------] Global test environment tear-down
-44: [==========] 153 tests from 10 test suites ran. (14 ms total)
+44: [==========] 153 tests from 10 test suites ran. (34 ms total)
 44: [  PASSED  ] 153 tests.
 44: 
 44:   YOU HAVE 1 DISABLED TEST
 44: 
-44/85 Test #44: TopologyTest ..............................   Passed    0.04 sec
+44/85 Test #44: TopologyTest ..............................   Passed    0.06 sec
 test 45
       Start 45: PullTest
 
@@ -17309,7 +17339,7 @@
 45: [ RUN      ] PullTest.MaxPullDistanceXySkewedBox
 45: [       OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms)
 45: [ RUN      ] PullTest.TransformationCoordSimple
-45: [       OK ] PullTest.TransformationCoordSimple (1 ms)
+45: [       OK ] PullTest.TransformationCoordSimple (0 ms)
 45: [ RUN      ] PullTest.TransformationCoordAdvanced
 45: [       OK ] PullTest.TransformationCoordAdvanced (0 ms)
 45: [ RUN      ] PullTest.TransformationCoordTime
@@ -17726,23 +17756,23 @@
 46: [ RUN      ] SimdMathTest.sqrtUnsafe
 46: [       OK ] SimdMathTest.sqrtUnsafe (0 ms)
 46: [ RUN      ] SimdMathTest.inv
-46: [       OK ] SimdMathTest.inv (0 ms)
+46: [       OK ] SimdMathTest.inv (1 ms)
 46: [ RUN      ] SimdMathTest.maskzInv
 46: [       OK ] SimdMathTest.maskzInv (0 ms)
 46: [ RUN      ] SimdMathTest.cbrt
-46: [       OK ] SimdMathTest.cbrt (0 ms)
+46: [       OK ] SimdMathTest.cbrt (1 ms)
 46: [ RUN      ] SimdMathTest.invcbrt
-46: [       OK ] SimdMathTest.invcbrt (1 ms)
+46: [       OK ] SimdMathTest.invcbrt (2 ms)
 46: [ RUN      ] SimdMathTest.log2
 46: [       OK ] SimdMathTest.log2 (0 ms)
 46: [ RUN      ] SimdMathTest.log
 46: [       OK ] SimdMathTest.log (0 ms)
 46: [ RUN      ] SimdMathTest.exp2
-46: [       OK ] SimdMathTest.exp2 (0 ms)
+46: [       OK ] SimdMathTest.exp2 (1 ms)
 46: [ RUN      ] SimdMathTest.exp2Unsafe
 46: [       OK ] SimdMathTest.exp2Unsafe (0 ms)
 46: [ RUN      ] SimdMathTest.exp
-46: [       OK ] SimdMathTest.exp (0 ms)
+46: [       OK ] SimdMathTest.exp (1 ms)
 46: [ RUN      ] SimdMathTest.expUnsafe
 46: [       OK ] SimdMathTest.expUnsafe (0 ms)
 46: [ RUN      ] SimdMathTest.pow
@@ -17754,11 +17784,11 @@
 46: [ RUN      ] SimdMathTest.erfc
 46: [       OK ] SimdMathTest.erfc (0 ms)
 46: [ RUN      ] SimdMathTest.sin
-46: [       OK ] SimdMathTest.sin (0 ms)
+46: [       OK ] SimdMathTest.sin (1 ms)
 46: [ RUN      ] SimdMathTest.cos
-46: [       OK ] SimdMathTest.cos (0 ms)
+46: [       OK ] SimdMathTest.cos (1 ms)
 46: [ RUN      ] SimdMathTest.tan
-46: [       OK ] SimdMathTest.tan (0 ms)
+46: [       OK ] SimdMathTest.tan (1 ms)
 46: [ RUN      ] SimdMathTest.asin
 46: [       OK ] SimdMathTest.asin (0 ms)
 46: [ RUN      ] SimdMathTest.acos
@@ -17768,7 +17798,7 @@
 46: [ RUN      ] SimdMathTest.atan2
 46: [       OK ] SimdMathTest.atan2 (0 ms)
 46: [ RUN      ] SimdMathTest.pmeForceCorrection
-46: [       OK ] SimdMathTest.pmeForceCorrection (0 ms)
+46: [       OK ] SimdMathTest.pmeForceCorrection (1 ms)
 46: [ RUN      ] SimdMathTest.pmePotentialCorrection
 46: [       OK ] SimdMathTest.pmePotentialCorrection (0 ms)
 46: [ RUN      ] SimdMathTest.invsqrtSingleAccuracy
@@ -17784,17 +17814,17 @@
 46: [ RUN      ] SimdMathTest.cbrtSingleAccuracy
 46: [       OK ] SimdMathTest.cbrtSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.invcbrtSingleAccuracy
-46: [       OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms)
+46: [       OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.log2SingleAccuracy
 46: [       OK ] SimdMathTest.log2SingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.logSingleAccuracy
 46: [       OK ] SimdMathTest.logSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.exp2SingleAccuracy
-46: [       OK ] SimdMathTest.exp2SingleAccuracy (0 ms)
+46: [       OK ] SimdMathTest.exp2SingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.exp2SingleAccuracyUnsafe
 46: [       OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms)
 46: [ RUN      ] SimdMathTest.expSingleAccuracy
-46: [       OK ] SimdMathTest.expSingleAccuracy (0 ms)
+46: [       OK ] SimdMathTest.expSingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.expSingleAccuracyUnsafe
 46: [       OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms)
 46: [ RUN      ] SimdMathTest.powSingleAccuracy
@@ -17823,7 +17853,7 @@
 46: [       OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.pmePotentialCorrectionSingleAccuracy
 46: [       OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms)
-46: [----------] 56 tests from SimdMathTest (18 ms total)
+46: [----------] 56 tests from SimdMathTest (41 ms total)
 46: 
 46: [----------] 1 test from EmptyArrayRefTest
 46: [ RUN      ] EmptyArrayRefTest.IsEmpty
@@ -17975,9 +18005,9 @@
 46: [----------] 1 test from Simd4VectorOperationsTest (0 ms total)
 46: 
 46: [----------] Global test environment tear-down
-46: [==========] 288 tests from 22 test suites ran. (19 ms total)
+46: [==========] 288 tests from 22 test suites ran. (43 ms total)
 46: [  PASSED  ] 288 tests.
-46/85 Test #46: SimdUnitTests .............................   Passed    0.04 sec
+46/85 Test #46: SimdUnitTests .............................   Passed    0.07 sec
 test 47
       Start 47: CompatibilityHelpersTests
 
@@ -18062,7 +18092,7 @@
 48: Now printing out rotamer occupancies...
 48: Now calculating Chi product trajectories...
 48: 
Printing chiproductLYS1.xvg    and histo-chiprodLYS1.xvg  
Printing chiproductVAL2.xvg    and histo-chiprodVAL2.xvg  
Printing chiproductPHE3.xvg    and histo-chiprodPHE3.xvg  
Printing chiproductARG5.xvg    and histo-chiprodARG5.xvg  
Printing chiproductCYS6.xvg    and histo-chiprodCYS6.xvg  
Printing chiproductGLU7.xvg    and histo-chiprodGLU7.xvg  
Printing chiproductLEU8.xvg    and histo-chiprodLEU8.xvg  
-48: [       OK ] GmxChiTest.gmxchiWorksWithAll (407 ms)
+48: [       OK ] GmxChiTest.gmxchiWorksWithAll (442 ms)
 48: [ RUN      ] GmxChiTest.gmxchiWorksWithr0AndrN
 48: Analyzing from residue 2 to residue 6
 48: 5 residues with dihedrals found
@@ -18077,8 +18107,8 @@
 48: Now printing out rotamer occupancies...
 48: Now calculating Chi product trajectories...
 48: 
Printing chiproductVAL2.xvg    and histo-chiprodVAL2.xvg  
Printing chiproductPHE3.xvg    and histo-chiprodPHE3.xvg  
Printing chiproductARG5.xvg    and histo-chiprodARG5.xvg  
Printing chiproductCYS6.xvg    and histo-chiprodCYS6.xvg  
-48: [       OK ] GmxChiTest.gmxchiWorksWithr0AndrN (219 ms)
-48: [----------] 2 tests from GmxChiTest (699 ms total)
+48: [       OK ] GmxChiTest.gmxchiWorksWithr0AndrN (197 ms)
+48: [----------] 2 tests from GmxChiTest (711 ms total)
 48: 
 48: [----------] 10 tests from MindistTest
 48: [ RUN      ] MindistTest.mindistWorksWithSingleAtoms
@@ -18092,7 +18122,7 @@
 48: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 48: Selected 0: 'atom1'
 48: Selected 1: 'atom2'
-48: [       OK ] MindistTest.mindistWorksWithSingleAtoms (6 ms)
+48: [       OK ] MindistTest.mindistWorksWithSingleAtoms (5 ms)
 48: [ RUN      ] MindistTest.mindistWorksWithMultipleAtoms
 48: Group     0 (          atom1) has     1 elements
 48: Group     1 (          atom2) has     1 elements
@@ -18212,7 +18242,7 @@
 48: Select a group: trr version: GMX_trn_file (single precision)
 48: 
Reading frame       0 time    0.000   
Reading frame       1 time    1.000   
Last frame          1 time    1.000   
 48: Selected 0: 'System'
-48: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (5 ms)
+48: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms)
 48: [ RUN      ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1
 48: Group     0 (         System) has     6 elements
 48: Group     1 (          Water) has     6 elements
@@ -18319,7 +18349,7 @@
 48:          using another file format for your input.
 48: 
 48: Selected 0: 'System'
-48: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (0 ms)
+48: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms)
 48: [ RUN      ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3
 48: Group     0 (         System) has     6 elements
 48: Group     1 (          Water) has     6 elements
@@ -18343,7 +18373,7 @@
 48:          using another file format for your input.
 48: 
 48: Selected 0: 'System'
-48: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms)
+48: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (0 ms)
 48: [ RUN      ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4
 48: Group     0 (         System) has     6 elements
 48: Group     1 (          Water) has     6 elements
@@ -18390,12 +18420,12 @@
 48: 
 48: Selected 0: 'System'
 48: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms)
-48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (15 ms total)
+48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (10 ms total)
 48: 
 48: [----------] Global test environment tear-down
-48: [==========] 29 tests from 4 test suites ran. (724 ms total)
+48: [==========] 29 tests from 4 test suites ran. (731 ms total)
 48: [  PASSED  ] 29 tests.
-48/85 Test #48: GmxAnaTest ................................   Passed    0.74 sec
+48/85 Test #48: GmxAnaTest ................................   Passed    0.76 sec
 test 49
       Start 49: GmxPreprocessTests
 
@@ -18406,11 +18436,11 @@
 49: [----------] Global test environment set-up.
 49: [----------] 4 tests from GenconfTest
 49: [ RUN      ] GenconfTest.nbox_Works
-49: [       OK ] GenconfTest.nbox_Works (0 ms)
+49: [       OK ] GenconfTest.nbox_Works (1 ms)
 49: [ RUN      ] GenconfTest.nbox_norenumber_Works
 49: [       OK ] GenconfTest.nbox_norenumber_Works (0 ms)
 49: [ RUN      ] GenconfTest.nbox_dist_Works
-49: [       OK ] GenconfTest.nbox_dist_Works (0 ms)
+49: [       OK ] GenconfTest.nbox_dist_Works (1 ms)
 49: [ RUN      ] GenconfTest.nbox_rot_Works
 49: center of geometry: 1.733667, 1.477000, 0.905167
 49: center of geometry: 1.733667, 1.477000, 0.905167
@@ -18424,8 +18454,8 @@
 49: center of geometry: 1.733667, 1.477000, 0.905167
 49: center of geometry: 1.733667, 1.477000, 0.905167
 49: center of geometry: 1.733667, 1.477000, 0.905167
-49: [       OK ] GenconfTest.nbox_rot_Works (0 ms)
-49: [----------] 4 tests from GenconfTest (2 ms total)
+49: [       OK ] GenconfTest.nbox_rot_Works (1 ms)
+49: [----------] 4 tests from GenconfTest (4 ms total)
 49: 
 49: [----------] 2 tests from GenionTest
 49: [ RUN      ] GenionTest.HighConcentrationIonPlacement
@@ -18475,7 +18505,7 @@
 49: Replacing solvent molecule 155 (atom 465) with CL
 49: Replacing solvent molecule 99 (atom 297) with CL
 49: 
-49: Setting the LD random seed to -88138377
+49: Setting the LD random seed to 1731196855
 49: 
 49: Generated 331705 of the 331705 non-bonded parameter combinations
 49: 
@@ -18493,7 +18523,7 @@
 49: Will try to add 4 NA ions and 4 CL ions.
 49: Select a continuous group of solvent molecules
 49: Selected 1: 'Water'
-49: [       OK ] GenionTest.HighConcentrationIonPlacement (147 ms)
+49: [       OK ] GenionTest.HighConcentrationIonPlacement (186 ms)
 49: [ RUN      ] GenionTest.NoIonPlacement
 49: 
 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]:
@@ -18525,7 +18555,7 @@
 49: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 49: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 49: No ions to add, will just copy input configuration.
-49: Setting the LD random seed to -142738821
+49: Setting the LD random seed to -277099409
 49: 
 49: Generated 331705 of the 331705 non-bonded parameter combinations
 49: 
@@ -18540,8 +18570,8 @@
 49: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 49: 
 49: This run will generate roughly 0 Mb of data
-49: [       OK ] GenionTest.NoIonPlacement (135 ms)
-49: [----------] 2 tests from GenionTest (282 ms total)
+49: [       OK ] GenionTest.NoIonPlacement (129 ms)
+49: [----------] 2 tests from GenionTest (316 ms total)
 49: 
 49: [----------] 1 test from GenRestrTest
 49: [ RUN      ] GenRestrTest.SimpleRestraintsGenerated
@@ -18559,8 +18589,8 @@
 49: Group     9 (    SideChain-H) has    35 elements
 49: Select a group: Select group to position restrain
 49: Selected 3: 'C-alpha'
-49: [       OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms)
-49: [----------] 1 test from GenRestrTest (1 ms total)
+49: [       OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms)
+49: [----------] 1 test from GenRestrTest (0 ms total)
 49: 
 49: [----------] 9 tests from PreprocessingAtomTypesTest
 49: [ RUN      ] PreprocessingAtomTypesTest.EmptyOnCreate
@@ -18629,7 +18659,7 @@
 49: 
 49: There were 2 NOTEs
 49: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-49: Setting the LD random seed to 1652535294
+49: Setting the LD random seed to -1087439897
 49: 
 49: Generated 10 of the 10 non-bonded parameter combinations
 49: 
@@ -18637,7 +18667,7 @@
 49: 
 49: Excluding 0 bonded neighbours molecule type 'A'
 49: 
-49: Setting gen_seed to -270712833
+49: Setting gen_seed to 2118874565
 49: 
 49: Velocities were taken from a Maxwell distribution at 300 K
 49: Analysing residue names:
@@ -18687,7 +18717,7 @@
 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro
 49: 
 49: Output configuration contains 8 atoms in 4 residues
-49: [       OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (5 ms)
+49: [       OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (0 ms)
 49: [ RUN      ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox
 49: Initialising inter-atomic distances...
 49: 
@@ -18824,7 +18854,7 @@
 49: 
 49: Output configuration contains 6 atoms in 3 residues
 49: [       OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms)
-49: [----------] 5 tests from InsertMoleculesTest (10 ms total)
+49: [----------] 5 tests from InsertMoleculesTest (5 ms total)
 49: 
 49: [----------] 3 tests from MassRepartitioning
 49: [ RUN      ] MassRepartitioning.ValidCaseWorks
@@ -18859,7 +18889,7 @@
 49: 
 49: [       OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms)
 49: [ RUN      ] GetIrTest.RejectsNonCommentLineWithNoEquals
-49: [       OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (11 ms)
+49: [       OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (8 ms)
 49: [ RUN      ] GetIrTest.AcceptsKeyWithoutValue
 49: 
 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]:
@@ -18868,9 +18898,9 @@
 49: 
 49: [       OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms)
 49: [ RUN      ] GetIrTest.RejectsValueWithoutKey
-49: [       OK ] GetIrTest.RejectsValueWithoutKey (6 ms)
+49: [       OK ] GetIrTest.RejectsValueWithoutKey (7 ms)
 49: [ RUN      ] GetIrTest.RejectsEmptyKeyAndEmptyValue
-49: [       OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (4 ms)
+49: [       OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (8 ms)
 49: [ RUN      ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment
 49: 
 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]:
@@ -18968,7 +18998,7 @@
 49:   For a correct single-point energy evaluation with nsteps = 0, use
 49:   continuation = yes to avoid constraining the input coordinates.
 49: 
-49: [       OK ] GetIrTest.AcceptsElectricField (5 ms)
+49: [       OK ] GetIrTest.AcceptsElectricField (1 ms)
 49: [ RUN      ] GetIrTest.AcceptsElectricFieldPulsed
 49: 
 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]:
@@ -18993,7 +19023,7 @@
 49: 
 49: [       OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms)
 49: [ RUN      ] GetIrTest.RejectsImplicitSolventYes
-49: [       OK ] GetIrTest.RejectsImplicitSolventYes (5 ms)
+49: [       OK ] GetIrTest.RejectsImplicitSolventYes (8 ms)
 49: [ RUN      ] GetIrTest.AcceptsMimic
 49: 
 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]:
@@ -19014,7 +19044,7 @@
 49:   For a correct single-point energy evaluation with nsteps = 0, use
 49:   continuation = yes to avoid constraining the input coordinates.
 49: 
-49: [       OK ] GetIrTest.AcceptsTransformationCoord (5 ms)
+49: [       OK ] GetIrTest.AcceptsTransformationCoord (1 ms)
 49: [ RUN      ] GetIrTest.InvalidTransformationCoordWithConstraint
 49: 
 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]:
@@ -19120,7 +19150,7 @@
 49: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms)
 49: [ RUN      ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta
 49: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms)
-49: [----------] 34 tests from GetIrTest (82 ms total)
+49: [----------] 34 tests from GetIrTest (75 ms total)
 49: 
 49: [----------] 6 tests from SolvateTest
 49: [ RUN      ] SolvateTest.cs_box_Works
@@ -19204,7 +19234,7 @@
 49: Density                :     974.777 (g/l)
 49: Number of solvent molecules:    886   
 49: 
-49: [       OK ] SolvateTest.cs_cp_Works (21 ms)
+49: [       OK ] SolvateTest.cs_cp_Works (11 ms)
 49: [ RUN      ] SolvateTest.cs_cp_p_Works
 49: Reading solute configuration
 49: Reading solvent configuration
@@ -19248,7 +19278,7 @@
 49: 
 49: Processing topology
 49: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top)
-49: [       OK ] SolvateTest.cs_cp_p_Works (12 ms)
+49: [       OK ] SolvateTest.cs_cp_p_Works (11 ms)
 49: [ RUN      ] SolvateTest.shell_Works
 49: Reading solute configuration
 49: Reading solvent configuration
@@ -19291,7 +19321,7 @@
 49: Density                :       279.3 (g/l)
 49: Number of solvent molecules:    252   
 49: 
-49: [       OK ] SolvateTest.shell_Works (7 ms)
+49: [       OK ] SolvateTest.shell_Works (6 ms)
 49: [ RUN      ] SolvateTest.update_Topology_Works
 49: Reading solute configuration
 49: Reading solvent configuration
@@ -19337,7 +19367,7 @@
 49: Processing topology
 49: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top)
 49: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top)
-49: [       OK ] SolvateTest.update_Topology_Works (48 ms)
+49: [       OK ] SolvateTest.update_Topology_Works (43 ms)
 49: [ RUN      ] SolvateTest.cs_pdb_big_box_Works
 49: Reading solvent configuration
 49: 
@@ -19377,8 +19407,8 @@
 49: Density                :     826.409 (g/l)
 49: Number of solvent molecules:    221   
 49: 
-49: [       OK ] SolvateTest.cs_pdb_big_box_Works (5 ms)
-49: [----------] 6 tests from SolvateTest (98 ms total)
+49: [       OK ] SolvateTest.cs_pdb_big_box_Works (4 ms)
+49: [----------] 6 tests from SolvateTest (80 ms total)
 49: 
 49: [----------] 1 test from TopDirTests
 49: [ RUN      ] TopDirTests.NamesArrayHasCorrectSize
@@ -19415,7 +19445,7 @@
 49: Read 252 atoms
 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 49: No velocities found
-49: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms)
+49: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (0 ms)
 49: [ RUN      ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5
 49: Note that major changes are planned in future for editconf, to improve usability and utility.
 49: Read 252 atoms
@@ -19469,7 +19499,7 @@
 49: Read 252 atoms
 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 49: No velocities found
-49: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms)
+49: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms)
 49: [ RUN      ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3
 49: 
 49: Select a group for output:
@@ -19489,7 +19519,7 @@
 49: Read 252 atoms
 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 49: No velocities found
-49: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms)
+49: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (0 ms)
 49: [ RUN      ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5
 49: 
 49: Select a group for output:
@@ -19509,7 +19539,7 @@
 49: Read 252 atoms
 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 49: No velocities found
-49: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (1 ms)
+49: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (0 ms)
 49: [ RUN      ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7
 49: 
 49: Select a group for output:
@@ -19519,7 +19549,7 @@
 49: Read 252 atoms
 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 49: No velocities found
-49: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (1 ms)
+49: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (0 ms)
 49: [ RUN      ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8
 49: 
 49: Select a group for output:
@@ -19542,7 +19572,7 @@
 49:     box volume  : 338.10               (nm^3)
 49:     shift       :  0.212  1.187  3.527 (nm)
 49: new center      :  4.028  2.819  3.723 (nm)
-49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms)
+49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (1 ms)
 49: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenter/1
 49: Note that major changes are planned in future for editconf, to improve usability and utility.
 49: Read 252 atoms
@@ -19555,7 +19585,7 @@
 49:     box volume  : 338.10               (nm^3)
 49:     shift       :  0.212  1.187  3.527 (nm)
 49: new center      :  4.028  2.819  3.723 (nm)
-49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (3 ms)
+49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (1 ms)
 49: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenter/2
 49: Note that major changes are planned in future for editconf, to improve usability and utility.
 49: Read 252 atoms
@@ -19594,7 +19624,7 @@
 49:     box volume  : 338.10               (nm^3)
 49:     shift       :  0.212  1.187  3.527 (nm)
 49: new center      :  4.028  2.819  3.723 (nm)
-49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms)
+49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (0 ms)
 49: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenter/5
 49: Note that major changes are planned in future for editconf, to improve usability and utility.
 49: Read 252 atoms
@@ -19666,7 +19696,7 @@
 49: WARNING: No boxtype specified - distance condition applied in each dimension.
 49: If the molecule rotates the actual distance will be smaller. You might want
 49: to use a cubic box instead, or why not try a dodecahedron today?
-49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (3 ms)
+49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms)
 49: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1
 49: Note that major changes are planned in future for editconf, to improve usability and utility.
 49: Read 252 atoms
@@ -19746,7 +19776,7 @@
 49: WARNING: No boxtype specified - distance condition applied in each dimension.
 49: If the molecule rotates the actual distance will be smaller. You might want
 49: to use a cubic box instead, or why not try a dodecahedron today?
-49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (1 ms)
+49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (0 ms)
 49: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5
 49: Note that major changes are planned in future for editconf, to improve usability and utility.
 49: Read 252 atoms
@@ -19845,7 +19875,7 @@
 49: WARNING: No boxtype specified - distance condition applied in each dimension.
 49: If the molecule rotates the actual distance will be smaller. You might want
 49: to use a cubic box instead, or why not try a dodecahedron today?
-49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms)
+49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (1 ms)
 49: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1
 49: Note that major changes are planned in future for editconf, to improve usability and utility.
 49: Read 252 atoms
@@ -19998,11 +20028,11 @@
 49: If the molecule rotates the actual distance will be smaller. You might want
 49: to use a cubic box instead, or why not try a dodecahedron today?
 49: [       OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms)
-49: [----------] 45 tests from SinglePeptideFragments/EditconfTest (69 ms total)
+49: [----------] 45 tests from SinglePeptideFragments/EditconfTest (61 ms total)
 49: 
 49: [----------] 16 tests from CorrectVelocity/MaxwellTest
 49: [ RUN      ] CorrectVelocity/MaxwellTest.CreationWorks/0
-49: [       OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (1 ms)
+49: [       OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms)
 49: [ RUN      ] CorrectVelocity/MaxwellTest.CreationWorks/1
 49: [       OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms)
 49: [ RUN      ] CorrectVelocity/MaxwellTest.CreationWorks/2
@@ -20033,12 +20063,12 @@
 49: [       OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms)
 49: [ RUN      ] CorrectVelocity/MaxwellTest.CreationWorks/15
 49: [       OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms)
-49: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total)
+49: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total)
 49: 
 49: [----------] Global test environment tear-down
-49: [==========] 137 tests from 13 test suites ran. (559 ms total)
+49: [==========] 137 tests from 13 test suites ran. (555 ms total)
 49: [  PASSED  ] 137 tests.
-49/85 Test #49: GmxPreprocessTests ........................   Passed    0.57 sec
+49/85 Test #49: GmxPreprocessTests ........................   Passed    0.58 sec
 test 50
       Start 50: Pdb2gmx1Test
 
@@ -20127,7 +20157,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20210,7 +20240,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20289,7 +20319,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20370,7 +20400,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20453,7 +20483,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20622,7 +20652,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20704,7 +20734,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20874,7 +20904,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -20954,7 +20984,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21037,7 +21067,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21280,7 +21310,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21363,7 +21393,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21449,7 +21479,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21531,7 +21561,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21701,7 +21731,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21781,7 +21811,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -21864,7 +21894,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -22107,7 +22137,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -22276,7 +22306,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -22358,7 +22388,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -22528,13 +22558,13 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms)
-50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (695 ms total)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms)
+50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (765 ms total)
 50: 
 50: [----------] Global test environment tear-down
-50: [==========] 30 tests from 1 test suite ran. (695 ms total)
+50: [==========] 30 tests from 1 test suite ran. (765 ms total)
 50: [  PASSED  ] 30 tests.
-50/85 Test #50: Pdb2gmx1Test ..............................   Passed    0.71 sec
+50/85 Test #50: Pdb2gmx1Test ..............................   Passed    0.79 sec
 test 51
       Start 51: Pdb2gmx2Test
 
@@ -22759,7 +22789,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (46 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -22978,7 +23008,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -23193,7 +23223,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -23410,7 +23440,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -24070,7 +24100,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -25380,7 +25410,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -25816,7 +25846,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -26918,7 +26948,7 @@
 51: 
 51: 		--------- ETON ESAELP ------------
 51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms)
-51: [----------] 20 tests from G43a1/Pdb2gmxTest (462 ms total)
+51: [----------] 20 tests from G43a1/Pdb2gmxTest (501 ms total)
 51: 
 51: [----------] 20 tests from G53a6/Pdb2gmxTest
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
@@ -27827,7 +27857,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -28056,7 +28086,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -28517,7 +28547,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -28975,7 +29005,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -29207,7 +29237,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -29433,7 +29463,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -29662,7 +29692,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -29887,7 +29917,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -30114,7 +30144,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -30343,7 +30373,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -30572,7 +30602,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -30804,7 +30834,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -31032,7 +31062,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -31262,7 +31292,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -31494,13 +31524,13 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms)
-51: [----------] 20 tests from G53a6/Pdb2gmxTest (524 ms total)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms)
+51: [----------] 20 tests from G53a6/Pdb2gmxTest (494 ms total)
 51: 
 51: [----------] Global test environment tear-down
-51: [==========] 40 tests from 2 test suites ran. (987 ms total)
+51: [==========] 40 tests from 2 test suites ran. (996 ms total)
 51: [  PASSED  ] 40 tests.
-51/85 Test #51: Pdb2gmx2Test ..............................   Passed    1.00 sec
+51/85 Test #51: Pdb2gmx2Test ..............................   Passed    1.02 sec
 test 52
       Start 52: Pdb2gmx3Test
 
@@ -31600,7 +31630,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -31694,7 +31724,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -31784,7 +31814,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -31876,7 +31906,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -31970,7 +32000,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (60 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -32064,7 +32094,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -32161,7 +32191,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -32254,7 +32284,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -32349,7 +32379,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -32446,8 +32476,8 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (63 ms)
-52: [----------] 10 tests from Amber/Pdb2gmxTest (322 ms total)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms)
+52: [----------] 10 tests from Amber/Pdb2gmxTest (290 ms total)
 52: 
 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest
 52: [ RUN      ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full
@@ -32626,7 +32656,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -32727,7 +32757,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -32824,7 +32854,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -32923,7 +32953,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -33024,7 +33054,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -33111,7 +33141,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (9 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -33212,7 +33242,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -33316,7 +33346,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -33416,7 +33446,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -33518,7 +33548,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -33622,7 +33652,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -33712,8 +33742,8 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms)
-52: [----------] 12 tests from Charmm/Pdb2gmxTest (316 ms total)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms)
+52: [----------] 12 tests from Charmm/Pdb2gmxTest (284 ms total)
 52: 
 52: [----------] 8 tests from ChainSep/Pdb2gmxTest
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file
@@ -33827,7 +33857,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (22 ms)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (19 ms)
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -34021,7 +34051,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (20 ms)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (16 ms)
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -34133,7 +34163,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms)
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -34327,7 +34357,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms)
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -34445,7 +34475,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (24 ms)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms)
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -34683,7 +34713,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms)
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -34789,7 +34819,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (24 ms)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms)
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -34940,8 +34970,8 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms)
-52: [----------] 8 tests from ChainSep/Pdb2gmxTest (173 ms total)
+52: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms)
+52: [----------] 8 tests from ChainSep/Pdb2gmxTest (147 ms total)
 52: 
 52: [----------] 4 tests from ChainChanges/Pdb2gmxTest
 52: [ RUN      ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file
@@ -35512,7 +35542,7 @@
 52: 
 52: 		--------- ETON ESAELP ------------
 52: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms)
-52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (51 ms total)
+52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (49 ms total)
 52: 
 52: [----------] 4 tests from Cyclic/Pdb2gmxTest
 52: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file
@@ -35769,7 +35799,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (176 ms)
+52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (162 ms)
 52: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -35856,7 +35886,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (48 ms)
+52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (45 ms)
 52: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -36036,7 +36066,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (277 ms)
+52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (262 ms)
 52: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -36123,13 +36153,13 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (46 ms)
-52: [----------] 4 tests from Cyclic/Pdb2gmxTest (550 ms total)
+52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (44 ms)
+52: [----------] 4 tests from Cyclic/Pdb2gmxTest (514 ms total)
 52: 
 52: [----------] Global test environment tear-down
-52: [==========] 39 tests from 6 test suites ran. (1425 ms total)
+52: [==========] 39 tests from 6 test suites ran. (1297 ms total)
 52: [  PASSED  ] 39 tests.
-52/85 Test #52: Pdb2gmx3Test ..............................   Passed    1.45 sec
+52/85 Test #52: Pdb2gmx3Test ..............................   Passed    1.31 sec
 test 53
       Start 53: CorrelationsTest
 
@@ -36140,26 +36170,26 @@
 53: [----------] Global test environment set-up.
 53: [----------] 10 tests from AutocorrTest
 53: [ RUN      ] AutocorrTest.EacNormal
-53: [       OK ] AutocorrTest.EacNormal (11 ms)
+53: [       OK ] AutocorrTest.EacNormal (10 ms)
 53: [ RUN      ] AutocorrTest.EacNoNormalize
-53: [       OK ] AutocorrTest.EacNoNormalize (8 ms)
+53: [       OK ] AutocorrTest.EacNoNormalize (7 ms)
 53: [ RUN      ] AutocorrTest.EacCos
-53: [       OK ] AutocorrTest.EacCos (16 ms)
+53: [       OK ] AutocorrTest.EacCos (15 ms)
 53: [ RUN      ] AutocorrTest.EacVector
-53: [       OK ] AutocorrTest.EacVector (25 ms)
+53: [       OK ] AutocorrTest.EacVector (24 ms)
 53: [ RUN      ] AutocorrTest.EacRcross
-53: [       OK ] AutocorrTest.EacRcross (0 ms)
+53: [       OK ] AutocorrTest.EacRcross (1 ms)
 53: [ RUN      ] AutocorrTest.EacP0
-53: [       OK ] AutocorrTest.EacP0 (27 ms)
+53: [       OK ] AutocorrTest.EacP0 (23 ms)
 53: [ RUN      ] AutocorrTest.EacP1
-53: [       OK ] AutocorrTest.EacP1 (28 ms)
+53: [       OK ] AutocorrTest.EacP1 (24 ms)
 53: [ RUN      ] AutocorrTest.EacP2
-53: [       OK ] AutocorrTest.EacP2 (58 ms)
+53: [       OK ] AutocorrTest.EacP2 (49 ms)
 53: [ RUN      ] AutocorrTest.EacP3
-53: [       OK ] AutocorrTest.EacP3 (3 ms)
+53: [       OK ] AutocorrTest.EacP3 (5 ms)
 53: [ RUN      ] AutocorrTest.EacP4
-53: [       OK ] AutocorrTest.EacP4 (25 ms)
-53: [----------] 10 tests from AutocorrTest (208 ms total)
+53: [       OK ] AutocorrTest.EacP4 (24 ms)
+53: [----------] 10 tests from AutocorrTest (188 ms total)
 53: 
 53: [----------] 10 tests from ExpfitTest
 53: [ RUN      ] ExpfitTest.EffnEXP1
@@ -36167,13 +36197,13 @@
 53: [ RUN      ] ExpfitTest.EffnEXP2
 53: [       OK ] ExpfitTest.EffnEXP2 (1 ms)
 53: [ RUN      ] ExpfitTest.EffnEXPEXP
-53: [       OK ] ExpfitTest.EffnEXPEXP (1 ms)
+53: [       OK ] ExpfitTest.EffnEXPEXP (2 ms)
 53: [ RUN      ] ExpfitTest.EffnEXP5
 53: [       OK ] ExpfitTest.EffnEXP5 (5 ms)
 53: [ RUN      ] ExpfitTest.EffnEXP7
 53: [       OK ] ExpfitTest.EffnEXP7 (4 ms)
 53: [ RUN      ] ExpfitTest.EffnEXP9
-53: [       OK ] ExpfitTest.EffnEXP9 (17 ms)
+53: [       OK ] ExpfitTest.EffnEXP9 (18 ms)
 53: [ RUN      ] ExpfitTest.EffnERF
 53: [       OK ] ExpfitTest.EffnERF (2 ms)
 53: [ RUN      ] ExpfitTest.EffnERREST
@@ -36182,7 +36212,7 @@
 53: [       OK ] ExpfitTest.EffnVAC (6 ms)
 53: [ RUN      ] ExpfitTest.EffnPRES
 53: [       OK ] ExpfitTest.EffnPRES (11 ms)
-53: [----------] 10 tests from ExpfitTest (54 ms total)
+53: [----------] 10 tests from ExpfitTest (56 ms total)
 53: 
 53: [----------] 1 test from ManyAutocorrelationTest
 53: [ RUN      ] ManyAutocorrelationTest.Empty
@@ -36190,9 +36220,9 @@
 53: [----------] 1 test from ManyAutocorrelationTest (0 ms total)
 53: 
 53: [----------] Global test environment tear-down
-53: [==========] 21 tests from 3 test suites ran. (269 ms total)
+53: [==========] 21 tests from 3 test suites ran. (251 ms total)
 53: [  PASSED  ] 21 tests.
-53/85 Test #53: CorrelationsTest ..........................   Passed    0.29 sec
+53/85 Test #53: CorrelationsTest ..........................   Passed    0.26 sec
 test 54
       Start 54: AnalysisDataUnitTests
 
@@ -36227,7 +36257,7 @@
 54: [       OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms)
 54: [ RUN      ] AnalysisDataCommonTest/0.LimitedStorageWorks
 54: [       OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms)
-54: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total)
+54: [----------] 8 tests from AnalysisDataCommonTest/0 (4 ms total)
 54: 
 54: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData
 54: [ RUN      ] AnalysisDataCommonTest/1.CallsModuleCorrectly
@@ -36246,7 +36276,7 @@
 54: [       OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms)
 54: [ RUN      ] AnalysisDataCommonTest/1.LimitedStorageWorks
 54: [       OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms)
-54: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total)
+54: [----------] 8 tests from AnalysisDataCommonTest/1 (4 ms total)
 54: 
 54: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData
 54: [ RUN      ] AnalysisDataCommonTest/2.CallsModuleCorrectly
@@ -36265,7 +36295,7 @@
 54: [       OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms)
 54: [ RUN      ] AnalysisDataCommonTest/2.LimitedStorageWorks
 54: [       OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms)
-54: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total)
+54: [----------] 8 tests from AnalysisDataCommonTest/2 (5 ms total)
 54: 
 54: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData
 54: [ RUN      ] AnalysisDataCommonTest/3.CallsModuleCorrectly
@@ -36284,7 +36314,7 @@
 54: [       OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms)
 54: [ RUN      ] AnalysisDataCommonTest/3.LimitedStorageWorks
 54: [       OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms)
-54: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total)
+54: [----------] 8 tests from AnalysisDataCommonTest/3 (4 ms total)
 54: 
 54: [----------] 4 tests from AnalysisArrayDataTest
 54: [ RUN      ] AnalysisArrayDataTest.CallsModuleCorrectly
@@ -36301,7 +36331,7 @@
 54: [ RUN      ] AverageModuleTest.BasicTest
 54: [       OK ] AverageModuleTest.BasicTest (0 ms)
 54: [ RUN      ] AverageModuleTest.HandlesMultipointData
-54: [       OK ] AverageModuleTest.HandlesMultipointData (0 ms)
+54: [       OK ] AverageModuleTest.HandlesMultipointData (1 ms)
 54: [ RUN      ] AverageModuleTest.HandlesMultipleDataSets
 54: [       OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms)
 54: [ RUN      ] AverageModuleTest.HandlesDataSetAveraging
@@ -36310,14 +36340,14 @@
 54: [       OK ] AverageModuleTest.CanCustomizeXAxis (0 ms)
 54: [ RUN      ] AverageModuleTest.CanCustomizeNonUniformXAxis
 54: [       OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms)
-54: [----------] 6 tests from AverageModuleTest (2 ms total)
+54: [----------] 6 tests from AverageModuleTest (5 ms total)
 54: 
 54: [----------] 2 tests from FrameAverageModuleTest
 54: [ RUN      ] FrameAverageModuleTest.BasicTest
 54: [       OK ] FrameAverageModuleTest.BasicTest (0 ms)
 54: [ RUN      ] FrameAverageModuleTest.HandlesMultipleDataSets
 54: [       OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms)
-54: [----------] 2 tests from FrameAverageModuleTest (0 ms total)
+54: [----------] 2 tests from FrameAverageModuleTest (1 ms total)
 54: 
 54: [----------] 7 tests from AnalysisHistogramSettingsTest
 54: [ RUN      ] AnalysisHistogramSettingsTest.InitializesFromBins
@@ -36338,19 +36368,19 @@
 54: 
 54: [----------] 2 tests from SimpleHistogramModuleTest
 54: [ RUN      ] SimpleHistogramModuleTest.ComputesCorrectly
-54: [       OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms)
+54: [       OK ] SimpleHistogramModuleTest.ComputesCorrectly (1 ms)
 54: [ RUN      ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll
-54: [       OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms)
-54: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total)
+54: [       OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms)
+54: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total)
 54: 
 54: [----------] 3 tests from WeightedHistogramModuleTest
 54: [ RUN      ] WeightedHistogramModuleTest.ComputesCorrectly
-54: [       OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms)
+54: [       OK ] WeightedHistogramModuleTest.ComputesCorrectly (1 ms)
 54: [ RUN      ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll
 54: [       OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms)
 54: [ RUN      ] WeightedHistogramModuleTest.HandlesMultipleDataSets
-54: [       OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms)
-54: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total)
+54: [       OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms)
+54: [----------] 3 tests from WeightedHistogramModuleTest (3 ms total)
 54: 
 54: [----------] 3 tests from BinAverageModuleTest
 54: [ RUN      ] BinAverageModuleTest.ComputesCorrectly
@@ -36359,18 +36389,18 @@
 54: [       OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms)
 54: [ RUN      ] BinAverageModuleTest.HandlesMultipleDataSets
 54: [       OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms)
-54: [----------] 3 tests from BinAverageModuleTest (1 ms total)
+54: [----------] 3 tests from BinAverageModuleTest (2 ms total)
 54: 
 54: [----------] 4 tests from AbstractAverageHistogramTest
 54: [ RUN      ] AbstractAverageHistogramTest.ClonesCorrectly
 54: [       OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms)
 54: [ RUN      ] AbstractAverageHistogramTest.ComputesCumulativeHistogram
-54: [       OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms)
+54: [       OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (1 ms)
 54: [ RUN      ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth
 54: [       OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms)
 54: [ RUN      ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins
 54: [       OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms)
-54: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total)
+54: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total)
 54: 
 54: [----------] 3 tests from LifetimeModuleTest
 54: [ RUN      ] LifetimeModuleTest.BasicTest
@@ -36382,9 +36412,9 @@
 54: [----------] 3 tests from LifetimeModuleTest (1 ms total)
 54: 
 54: [----------] Global test environment tear-down
-54: [==========] 69 tests from 14 test suites ran. (20 ms total)
+54: [==========] 69 tests from 14 test suites ran. (41 ms total)
 54: [  PASSED  ] 69 tests.
-54/85 Test #54: AnalysisDataUnitTests .....................   Passed    0.04 sec
+54/85 Test #54: AnalysisDataUnitTests .....................   Passed    0.07 sec
 test 55
       Start 55: CoordinateIOTests
 
@@ -36405,7 +36435,7 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] OutputSelectorDeathTest.RejectsBadSelection (4 ms)
+55: [       OK ] OutputSelectorDeathTest.RejectsBadSelection (5 ms)
 55: [----------] 1 test from OutputSelectorDeathTest (5 ms total)
 55: 
 55: [----------] 5 tests from TrajectoryFrameWriterTest
@@ -36661,7 +36691,7 @@
 55:          using another file format for your input.
 55: 
 55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms)
-55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (13 ms total)
+55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (12 ms total)
 55: 
 55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles
 55: [ RUN      ] ModuleSupported/SetAtomsSupportedFiles.Works/0
@@ -36733,7 +36763,7 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (4 ms)
+55: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (3 ms)
 55: [ RUN      ] ModuleSupported/AnyOutputSupportedFiles.Works/1
 55: 
 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -36978,7 +37008,7 @@
 55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total)
 55: 
 55: [----------] Global test environment tear-down
-55: [==========] 67 tests from 20 test suites ran. (80 ms total)
+55: [==========] 67 tests from 20 test suites ran. (79 ms total)
 55: [  PASSED  ] 67 tests.
 55/85 Test #55: CoordinateIOTests .........................   Passed    0.10 sec
 test 56
@@ -37002,7 +37032,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesSimpleAngles (3 ms)
+56: [       OK ] AngleModuleTest.ComputesSimpleAngles (2 ms)
 56: [ RUN      ] AngleModuleTest.ComputesDihedrals
 56: Analyzed topology coordinates
 56: 
@@ -37015,7 +37045,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesDihedrals (2 ms)
+56: [       OK ] AngleModuleTest.ComputesDihedrals (1 ms)
 56: [ RUN      ] AngleModuleTest.ComputesVectorPairAngles
 56: Analyzed topology coordinates
 56: 
@@ -37028,7 +37058,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms)
+56: [       OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms)
 56: [ RUN      ] AngleModuleTest.ComputesVectorPlanePairAngles
 56: Analyzed topology coordinates
 56: 
@@ -37041,7 +37071,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms)
+56: [       OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms)
 56: [ RUN      ] AngleModuleTest.ComputesPlaneZAxisAngles
 56: Analyzed topology coordinates
 56: 
@@ -37054,7 +37084,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms)
+56: [       OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms)
 56: [ RUN      ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles
 56: Analyzed topology coordinates
 56: 
@@ -37067,7 +37097,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (2 ms)
+56: [       OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms)
 56: [ RUN      ] AngleModuleTest.ComputesVectorTimeZeroAngles
 56: Reading frames from gro file 'Test system for different angles', 33 atoms.
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
@@ -37082,7 +37112,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms)
+56: [       OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms)
 56: [ RUN      ] AngleModuleTest.ComputesMultipleAngles
 56: Analyzed topology coordinates
 56: 
@@ -37095,7 +37125,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesMultipleAngles (2 ms)
+56: [       OK ] AngleModuleTest.ComputesMultipleAngles (1 ms)
 56: [ RUN      ] AngleModuleTest.HandlesDynamicSelections
 56: Analyzed topology coordinates
 56: 
@@ -37108,7 +37138,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.HandlesDynamicSelections (2 ms)
+56: [       OK ] AngleModuleTest.HandlesDynamicSelections (1 ms)
 56: [ RUN      ] AngleModuleTest.HandlesOneVsMultipleVectorAngles
 56: Analyzed topology coordinates
 56: 
@@ -37121,7 +37151,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (2 ms)
+56: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms)
 56: [ RUN      ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles
 56: Analyzed topology coordinates
 56: 
@@ -37134,8 +37164,8 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms)
-56: [----------] 11 tests from AngleModuleTest (28 ms total)
+56: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms)
+56: [----------] 11 tests from AngleModuleTest (17 ms total)
 56: 
 56: [----------] 5 tests from ClustsizeTest
 56: [ RUN      ] ClustsizeTest.NoMolDefaultCutoff
@@ -37155,7 +37185,7 @@
 56: Total number of atoms in clusters =  24
 56: cmid: 1, cmax: 6, max_size: 6
 56:  16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6
-56:  16% 33% 50% 66% 83%100%[       OK ] ClustsizeTest.NoMolShortCutoff (1 ms)
+56:  16% 33% 50% 66% 83%100%[       OK ] ClustsizeTest.NoMolShortCutoff (0 ms)
 56: [ RUN      ] ClustsizeTest.MolDefaultCutoff
 56: Reading frames from pdb file
Reading frame       0 time    0.000   Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
@@ -37182,8 +37212,8 @@
 56: Total number of atoms in clusters =  8
 56: cmid: 2, cmax: 4, max_size: 2
 56:  50%100%cmid: 2, cmax: 6, max_size: 2
-56:  50%100%[       OK ] ClustsizeTest.MolCSize (2 ms)
-56: [----------] 5 tests from ClustsizeTest (9 ms total)
+56:  50%100%[       OK ] ClustsizeTest.MolCSize (1 ms)
+56: [----------] 5 tests from ClustsizeTest (5 ms total)
 56: 
 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest
 56: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp
@@ -37215,10 +37245,10 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms)
+56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms)
 56: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory
 56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms)
-56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total)
+56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total)
 56: 
 56: [----------] 4 tests from ConvertTrjModuleTest
 56: [ RUN      ] ConvertTrjModuleTest.WritesNormalOutput
@@ -37226,13 +37256,13 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 56: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 56: Analyzed 1 frames, last time 0.000
-56: [       OK ] ConvertTrjModuleTest.WritesNormalOutput (7 ms)
+56: [       OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms)
 56: [ RUN      ] ConvertTrjModuleTest.WritesAtomSubset
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 56: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 56: Analyzed 1 frames, last time 0.000
-56: [       OK ] ConvertTrjModuleTest.WritesAtomSubset (6 ms)
+56: [       OK ] ConvertTrjModuleTest.WritesAtomSubset (5 ms)
 56: [ RUN      ] ConvertTrjModuleTest.WorksWithAtomAdding
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
@@ -37247,7 +37277,7 @@
 56: 
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
 56: Analyzed 2 frames, last time 0.000
 56: [       OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms)
-56: [----------] 4 tests from ConvertTrjModuleTest (17 ms total)
+56: [----------] 4 tests from ConvertTrjModuleTest (14 ms total)
 56: 
 56: [----------] 6 tests from DistanceModuleTest
 56: [ RUN      ] DistanceModuleTest.ComputesDistances
@@ -37266,7 +37296,7 @@
 56:   Number of samples:  5
 56:   Average distance:   1.43246  nm
 56:   Standard deviation: 0.96700  nm
-56: [       OK ] DistanceModuleTest.ComputesDistances (2 ms)
+56: [       OK ] DistanceModuleTest.ComputesDistances (1 ms)
 56: [ RUN      ] DistanceModuleTest.ComputesMultipleDistances
 56: Analyzed topology coordinates
 56: 
@@ -37287,7 +37317,7 @@
 56:   Number of samples:  4
 56:   Average distance:   1.81066  nm
 56:   Standard deviation: 0.79289  nm
-56: [       OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms)
+56: [       OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms)
 56: [ RUN      ] DistanceModuleTest.HandlesDynamicSelections
 56: Analyzed topology coordinates
 56: 
@@ -37321,7 +37351,7 @@
 56:   Number of samples:  2
 56:   Average distance:   1.00000  nm
 56:   Standard deviation: 0.00000  nm
-56: [       OK ] DistanceModuleTest.HandlesSelectionFromGroup (4 ms)
+56: [       OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms)
 56: [ RUN      ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices
 56: Analyzed topology coordinates
 56: 
@@ -37338,7 +37368,7 @@
 56:   Number of samples:  2
 56:   Average distance:   1.00000  nm
 56:   Standard deviation: 0.00000  nm
-56: [       OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (4 ms)
+56: [       OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms)
 56: [ RUN      ] DistanceModuleTest.HandlesSelectionFromLargeGroup
 56: Analyzed topology coordinates
 56: 
@@ -37356,7 +37386,7 @@
 56:   Average distance:   1.82913  nm
 56:   Standard deviation: 0.78478  nm
 56: [       OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms)
-56: [----------] 6 tests from DistanceModuleTest (21 ms total)
+56: [----------] 6 tests from DistanceModuleTest (18 ms total)
 56: 
 56: [----------] 2 tests from ExtractClusterModuleTest
 56: [ RUN      ] ExtractClusterModuleTest.WorksWithAllAtoms
@@ -37364,13 +37394,13 @@
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.002   
Reading frame       2 time    0.004   
Reading frame       3 time    0.006   
Reading frame       4 time    0.008   
Reading frame       5 time    0.010   
Reading frame       6 time    0.012   
Reading frame       7 time    0.014   
Reading frame       8 time    0.016   
Reading frame       9 time    0.018   
Reading frame      10 time    0.020   
Reading frame      11 time    0.022   
Reading frame      12 time    0.024   
Reading frame      13 time    0.026   
Reading frame      14 time    0.028   
Reading frame      15 time    0.030   
Reading frame      16 time    0.032   
Reading frame      17 time    0.034   
Reading frame      18 time    0.036   
Reading frame      19 time    0.038   
Reading frame      20 time    0.040   
 56: Analyzed 26 frames, last time 0.050
 56: There are 8 clusters containing 26 structures, highest framenr is 25
-56: [       OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms)
+56: [       OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms)
 56: [ RUN      ] ExtractClusterModuleTest.WorksWithAtomSubset
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.002   
Reading frame       2 time    0.004   
Reading frame       3 time    0.006   
Reading frame       4 time    0.008   
Reading frame       5 time    0.010   
Reading frame       6 time    0.012   
Reading frame       7 time    0.014   
Reading frame       8 time    0.016   
Reading frame       9 time    0.018   
Reading frame      10 time    0.020   
Reading frame      11 time    0.022   
Reading frame      12 time    0.024   
Reading frame      13 time    0.026   
Reading frame      14 time    0.028   
Reading frame      15 time    0.030   
Reading frame      16 time    0.032   
Reading frame      17 time    0.034   
Reading frame      18 time    0.036   
Reading frame      19 time    0.038   
Reading frame      20 time    0.040   
 56: Analyzed 26 frames, last time 0.050
 56: There are 8 clusters containing 26 structures, highest framenr is 25
 56: [       OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms)
-56: [----------] 2 tests from ExtractClusterModuleTest (3 ms total)
+56: [----------] 2 tests from ExtractClusterModuleTest (2 ms total)
 56: 
 56: [----------] 2 tests from FreeVolumeModuleTest
 56: [ RUN      ] FreeVolumeModuleTest.ComputesFreeVolume
@@ -37436,7 +37466,7 @@
 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3
 56: Molecular van der Waals volume assuming homogeneity:  0.1256 +/- 0.0000 nm^3
 56: Fractional free volume 0.194 +/- 0.000
-56: [       OK ] FreeVolumeModuleTest.ComputesFreeVolume (41 ms)
+56: [       OK ] FreeVolumeModuleTest.ComputesFreeVolume (40 ms)
 56: [ RUN      ] FreeVolumeModuleTest.ComputesFreeVolumeSelection
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
@@ -37599,7 +37629,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -135333121
+56: Setting the LD random seed to -671369249
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -37664,7 +37694,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -2105444
+56: Setting the LD random seed to 2113910567
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -37691,7 +37721,7 @@
 56: Note that mdrun will redetermine rlist based on the actual pair-list setup
 56: 
 56: This run will generate roughly 0 Mb of data
-56: [       OK ] MsdModuleTest.trestartLessThanDt (14 ms)
+56: [       OK ] MsdModuleTest.trestartLessThanDt (13 ms)
 56: [ RUN      ] MsdModuleTest.trestartGreaterThanDt
 56: 
 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]:
@@ -37729,7 +37759,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -270535897
+56: Setting the LD random seed to -1346764809
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -37756,7 +37786,7 @@
 56: Note that mdrun will redetermine rlist based on the actual pair-list setup
 56: 
 56: This run will generate roughly 0 Mb of data
-56: [       OK ] MsdModuleTest.trestartGreaterThanDt (14 ms)
+56: [       OK ] MsdModuleTest.trestartGreaterThanDt (13 ms)
 56: [ RUN      ] MsdModuleTest.molTest
 56: 
 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]:
@@ -37794,7 +37824,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -1085288713
+56: Setting the LD random seed to -1141407745
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -37859,7 +37889,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -929337417
+56: Setting the LD random seed to -1425335817
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -37924,7 +37954,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -65575
+56: Setting the LD random seed to 1877865723
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -37992,7 +38022,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to 2095042539
+56: Setting the LD random seed to -39190785
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -38019,8 +38049,8 @@
 56: Note that mdrun will redetermine rlist based on the actual pair-list setup
 56: 
 56: This run will generate roughly 0 Mb of data
-56: [       OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (14 ms)
-56: [----------] 12 tests from MsdModuleTest (106 ms total)
+56: [       OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (13 ms)
+56: [----------] 12 tests from MsdModuleTest (100 ms total)
 56: 
 56: [----------] 9 tests from PairDistanceModuleTest
 56: [ RUN      ] PairDistanceModuleTest.ComputesAllDistances
@@ -38140,7 +38170,7 @@
 56:          using another file format for your input.
 56: 
 56: [       OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms)
-56: [----------] 9 tests from PairDistanceModuleTest (11 ms total)
+56: [----------] 9 tests from PairDistanceModuleTest (10 ms total)
 56: 
 56: [----------] 5 tests from RdfModuleTest
 56: [ RUN      ] RdfModuleTest.BasicTest
@@ -38160,7 +38190,7 @@
 56: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms.
 56: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 56: Analyzed 1 frames, last time 0.000
-56: [       OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (9 ms)
+56: [       OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms)
 56: [ RUN      ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork
 56: Analyzed topology coordinates
 56: 
@@ -38186,7 +38216,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] RdfModuleTest.CalculatesSurf (5 ms)
+56: [       OK ] RdfModuleTest.CalculatesSurf (4 ms)
 56: [ RUN      ] RdfModuleTest.CalculatesXY
 56: Analyzed topology coordinates
 56: 
@@ -38200,7 +38230,7 @@
 56:          using another file format for your input.
 56: 
 56: [       OK ] RdfModuleTest.CalculatesXY (11 ms)
-56: [----------] 5 tests from RdfModuleTest (47 ms total)
+56: [----------] 5 tests from RdfModuleTest (46 ms total)
 56: 
 56: [----------] 5 tests from SasaModuleTest
 56: [ RUN      ] SasaModuleTest.BasicTest
@@ -38418,7 +38448,7 @@
 56: 
 56: Analyzed topology coordinates
 56: [       OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms)
-56: [----------] 5 tests from SasaModuleTest (20 ms total)
+56: [----------] 5 tests from SasaModuleTest (18 ms total)
 56: 
 56: [----------] 8 tests from SelectModuleTest
 56: [ RUN      ] SelectModuleTest.BasicTest
@@ -38535,7 +38565,7 @@
 56:          using another file format for your input.
 56: 
 56: [       OK ] SelectModuleTest.WritesResidueIndices (1 ms)
-56: [----------] 8 tests from SelectModuleTest (12 ms total)
+56: [----------] 8 tests from SelectModuleTest (11 ms total)
 56: 
 56: [----------] 10 tests from SurfaceAreaTest
 56: [ RUN      ] SurfaceAreaTest.ComputesSinglePoint
@@ -38574,7 +38604,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] TopologyInformation.WorksWithGroFile (1 ms)
+56: [       OK ] TopologyInformation.WorksWithGroFile (0 ms)
 56: [ RUN      ] TopologyInformation.WorksWithPdbFile
 56: 
 56: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -38620,7 +38650,7 @@
 56: There were 4 NOTEs
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-56: Setting the LD random seed to -10618946
+56: Setting the LD random seed to 468671443
 56: 
 56: Generated 330891 of the 330891 non-bonded parameter combinations
 56: 
@@ -38632,8 +38662,8 @@
 56: Analysing Protein...
 56: 
 56: This run will generate roughly 0 Mb of data
-56: [       OK ] TopologyInformation.WorksWithTprFromPdbFile (150 ms)
-56: [----------] 4 tests from TopologyInformation (152 ms total)
+56: [       OK ] TopologyInformation.WorksWithTprFromPdbFile (148 ms)
+56: [----------] 4 tests from TopologyInformation (150 ms total)
 56: 
 56: [----------] 4 tests from TrajectoryModuleTest
 56: [ RUN      ] TrajectoryModuleTest.BasicTest
@@ -38696,7 +38726,7 @@
 56:          using another file format for your input.
 56: 
 56: [       OK ] TrajectoryModuleTest.HandlesNoForces (1 ms)
-56: [----------] 4 tests from TrajectoryModuleTest (6 ms total)
+56: [----------] 4 tests from TrajectoryModuleTest (5 ms total)
 56: 
 56: [----------] 5 tests from UnionFinderTest
 56: [ RUN      ] UnionFinderTest.WorksEmpty
@@ -38816,7 +38846,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (5 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (4 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/4
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -38891,7 +38921,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (6 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (5 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/7
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -38941,7 +38971,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/9
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -38966,7 +38996,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (14 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/10
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -38991,7 +39021,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (20 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/11
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -39016,7 +39046,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/12
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -39041,7 +39071,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (15 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (13 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/13
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -39066,7 +39096,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (14 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (13 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/14
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -39116,7 +39146,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/16
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -39291,7 +39321,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/23
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -39316,7 +39346,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/24
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -39525,7 +39555,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (6 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (4 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/33
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -39999,7 +40029,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/53
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -40022,7 +40052,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/54
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -40068,7 +40098,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/56
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -40293,7 +40323,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (17 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/65
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41027,7 +41057,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/95
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41477,7 +41507,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (6 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (7 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/113
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41652,7 +41682,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/120
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41702,7 +41732,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (38 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (37 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/122
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41752,7 +41782,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (36 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (37 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/124
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41777,7 +41807,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (40 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (39 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/125
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41827,7 +41857,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (39 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (38 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/127
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41852,7 +41882,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (39 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (38 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/128
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -41977,7 +42007,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/133
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42052,7 +42082,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/136
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42127,7 +42157,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/139
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42177,7 +42207,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/141
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42202,7 +42232,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/142
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42227,7 +42257,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/143
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42277,7 +42307,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/145
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42302,7 +42332,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/146
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42352,7 +42382,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/148
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42377,7 +42407,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/149
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42402,7 +42432,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/150
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42427,7 +42457,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/151
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42452,7 +42482,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/152
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42527,7 +42557,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (15 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (14 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/155
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42552,7 +42582,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (15 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (14 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/156
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42627,7 +42657,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/159
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -42652,8 +42682,8 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (16 ms)
-56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2140 ms total)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (15 ms)
+56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2093 ms total)
 56: 
 56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/0
@@ -42839,7 +42869,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (32 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (31 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/8
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -42954,7 +42984,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/13
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -42977,7 +43007,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/14
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -43000,7 +43030,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/15
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 56: 
Last frame          0 time    0.000   
@@ -43023,7 +43053,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/16
 56: Reading frames from pdb file
Reading frame       0 time  500.000    '', 1422 atoms
 56: 
Last frame          0 time  500.000   
@@ -43208,7 +43238,7 @@
 56: -------- -------- --- Thank You --- -------- --------
 56: 
 56: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (8 ms)
-56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (409 ms total)
+56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (399 ms total)
 56: 
 56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0
@@ -43285,7 +43315,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (5 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (4 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43310,7 +43340,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (5 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (4 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43335,7 +43365,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43360,7 +43390,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43385,7 +43415,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43410,7 +43440,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (13 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (12 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43435,7 +43465,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43460,7 +43490,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43485,7 +43515,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43510,7 +43540,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -43533,7 +43563,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (21 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -43556,7 +43586,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (21 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (20 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -43627,7 +43657,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (5 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (4 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43652,7 +43682,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (5 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (4 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43725,7 +43755,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (7 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 56: 
Last frame          0 time    0.000   
@@ -43748,7 +43778,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (7 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 56: 
Last frame          0 time    0.000   
@@ -43771,7 +43801,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (7 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 56: 
Last frame          0 time    0.000   
@@ -43794,7 +43824,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (7 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -43817,7 +43847,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -43863,7 +43893,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -43886,7 +43916,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43911,7 +43941,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (21 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -43936,7 +43966,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (22 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (21 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44011,7 +44041,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (18 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (17 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44036,7 +44066,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (19 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (17 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44155,7 +44185,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 56: 
Last frame          0 time    0.000   
@@ -44178,7 +44208,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44203,7 +44233,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (16 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44228,7 +44258,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (16 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44253,7 +44283,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (16 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44278,7 +44308,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (16 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44303,7 +44333,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44328,7 +44358,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44353,7 +44383,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44378,7 +44408,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44453,7 +44483,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44503,7 +44533,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44528,7 +44558,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44553,7 +44583,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44578,7 +44608,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44603,7 +44633,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44628,7 +44658,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44653,7 +44683,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44678,7 +44708,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44703,7 +44733,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (39 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (38 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44728,7 +44758,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (38 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (39 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -44978,7 +45008,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -45153,7 +45183,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (15 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (14 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -45178,8 +45208,8 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (15 ms)
-56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1078 ms total)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (14 ms)
+56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1038 ms total)
 56: 
 56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0
@@ -45458,7 +45488,7 @@
 56: -------- -------- --- Thank You --- -------- --------
 56: 
 56: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (8 ms)
-56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (201 ms total)
+56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (200 ms total)
 56: 
 56: [----------] 3 tests from GyrateTests/GyrateModuleTest
 56: [ RUN      ] GyrateTests/GyrateModuleTest.Works/0
@@ -45488,21 +45518,21 @@
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms)
-56: [       OK ] HBondTests/HbondModuleTest.Works/0 (7 ms)
+56: [       OK ] HBondTests/HbondModuleTest.Works/0 (6 ms)
 56: [ RUN      ] HBondTests/HbondModuleTest.Works/1
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms)
-56: [       OK ] HBondTests/HbondModuleTest.Works/1 (7 ms)
+56: [       OK ] HBondTests/HbondModuleTest.Works/1 (6 ms)
 56: [ RUN      ] HBondTests/HbondModuleTest.Works/2
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms)
-56: [       OK ] HBondTests/HbondModuleTest.Works/2 (38 ms)
+56: [       OK ] HBondTests/HbondModuleTest.Works/2 (37 ms)
 56: [ RUN      ] HBondTests/HbondModuleTest.Works/3
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
@@ -45510,7 +45540,7 @@
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms)
 56: Merging hbonds with Acceptor and Donor swapped
-56: [       OK ] HBondTests/HbondModuleTest.Works/3 (38 ms)
+56: [       OK ] HBondTests/HbondModuleTest.Works/3 (37 ms)
 56: [ RUN      ] HBondTests/HbondModuleTest.Works/4
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
@@ -45525,7 +45555,7 @@
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms)
 56: [       OK ] HBondTests/HbondModuleTest.Works/5 (35 ms)
-56: [----------] 6 tests from HBondTests/HbondModuleTest (182 ms total)
+56: [----------] 6 tests from HBondTests/HbondModuleTest (179 ms total)
 56: 
 56: [----------] 4 tests from MoleculeTests/ScatteringModule
 56: [ RUN      ] MoleculeTests/ScatteringModule.DirectMode/0
@@ -45580,7 +45610,7 @@
 56: Acta Cryst. A 24 (1968) pp. 321
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/ScatteringModule.DirectMode/1 (158 ms)
+56: [       OK ] MoleculeTests/ScatteringModule.DirectMode/1 (153 ms)
 56: [ RUN      ] MoleculeTests/ScatteringModule.MCMode/0
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 156 atoms
 56: 
Last frame          0 time    0.000   
@@ -45634,12 +45664,12 @@
 56: -------- -------- --- Thank You --- -------- --------
 56: 
 56: [       OK ] MoleculeTests/ScatteringModule.MCMode/1 (35 ms)
-56: [----------] 4 tests from MoleculeTests/ScatteringModule (207 ms total)
+56: [----------] 4 tests from MoleculeTests/ScatteringModule (201 ms total)
 56: 
 56: [----------] Global test environment tear-down
-56: [==========] 386 tests from 24 test suites ran. (4758 ms total)
+56: [==========] 386 tests from 24 test suites ran. (4615 ms total)
 56: [  PASSED  ] 386 tests.
-56/85 Test #56: TrajectoryAnalysisUnitTests ...............   Passed    4.79 sec
+56/85 Test #56: TrajectoryAnalysisUnitTests ...............   Passed    4.64 sec
 test 57
       Start 57: EnergyAnalysisUnitTests
 
@@ -45676,8 +45706,8 @@
 57: End your selection with 0
 57: Selecting all 7 orientation restraints
 57: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Reading energy frame      2 time    0.004         
Reading energy frame      3 time    0.006         
Reading energy frame      4 time    0.008         
Reading energy frame      5 time    0.010         
Reading energy frame      6 time    0.012         
Reading energy frame      7 time    0.014         
Reading energy frame      8 time    0.016         
Reading energy frame      9 time    0.018         
Reading energy frame     10 time    0.020         
Last energy frame read 10 time    0.020         
-57: [       OK ] OriresTest.ExtractOrires (12 ms)
-57: [----------] 1 test from OriresTest (12 ms total)
+57: [       OK ] OriresTest.ExtractOrires (13 ms)
+57: [----------] 1 test from OriresTest (13 ms total)
 57: 
 57: [----------] 5 tests from EnergyTest
 57: [ RUN      ] EnergyTest.ExtractEnergy
@@ -45849,7 +45879,7 @@
 57: Pressure                    5.34371        4.1    605.307   -4.88771  (bar)
 57: 
 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps
-57: [       OK ] ViscosityTest.EinsteinViscosity (27 ms)
+57: [       OK ] ViscosityTest.EinsteinViscosity (19 ms)
 57: [ RUN      ] ViscosityTest.EinsteinViscosityIntegral
 57: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file
 57: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.200         
Reading energy frame      2 time    0.400         
Reading energy frame      3 time    0.600         
Reading energy frame      4 time    0.800         
Reading energy frame      5 time    1.000         
Reading energy frame      6 time    1.200         
Reading energy frame      7 time    1.400         
Reading energy frame      8 time    1.600         
Reading energy frame      9 time    1.800         
Reading energy frame     10 time    2.000         
Reading energy frame     11 time    2.200         
Reading energy frame     12 time    2.400         
Reading energy frame     13 time    2.600         
Reading energy frame     14 time    2.800         
Reading energy frame     15 time    3.000         
Reading energy frame     16 time    3.200         
Reading energy frame     17 time    3.400         
Reading energy frame     18 time    3.600         
Reading energy frame     19 time    3.800         
Reading energy frame     20 time    4.000         
Reading energy frame     30 time    6.000         
Reading energy frame     40 time    8.000         
Reading energy frame     50 time   10.000         
Last energy frame read 50 time   10.000         
@@ -45873,13 +45903,13 @@
 57: Pressure                    5.34371        4.1    605.307   -4.88771  (bar)
 57: 
 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps
-57: [       OK ] ViscosityTest.EinsteinViscosityIntegral (23 ms)
-57: [----------] 2 tests from ViscosityTest (50 ms total)
+57: [       OK ] ViscosityTest.EinsteinViscosityIntegral (17 ms)
+57: [----------] 2 tests from ViscosityTest (37 ms total)
 57: 
 57: [----------] Global test environment tear-down
-57: [==========] 11 tests from 5 test suites ran. (85 ms total)
+57: [==========] 11 tests from 5 test suites ran. (72 ms total)
 57: [  PASSED  ] 11 tests.
-57/85 Test #57: EnergyAnalysisUnitTests ...................   Passed    0.11 sec
+57/85 Test #57: EnergyAnalysisUnitTests ...................   Passed    0.09 sec
 test 58
       Start 58: ToolUnitTests
 
@@ -45919,7 +45949,7 @@
 58: 
 58: 
 58: There were 4 NOTEs
-58: Setting the LD random seed to -689520711
+58: Setting the LD random seed to -147863698
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -45947,7 +45977,7 @@
 58:    comm-mode                      = Linear
 58:    nstcomm                        = 100
 58:    bd-fric                        = 0
-58:    ld-seed                        = -689520711
+58:    ld-seed                        = -147863698
 58:    emtol                          = 10
 58:    emstep                         = 0.01
 58:    niter                          = 20
@@ -48848,7 +48878,7 @@
 58: Compressed X:     156  (total 156 atoms)
 58: Or. Res. Fit:     156  (total 156 atoms)
 58: QMMM        :     156  (total 156 atoms)
-58: [       OK ] DumpTest.WorksWithTpr (3 ms)
+58: [       OK ] DumpTest.WorksWithTpr (4 ms)
 58: [ RUN      ] DumpTest.WorksWithTprAndMdpWriting
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -48892,7 +48922,7 @@
 58:  'ri': residue index
 58: 
 58: > 
-58: [       OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (2 ms)
+58: [       OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (1 ms)
 58: [ RUN      ] GmxMakeNdx.HandlesNoStructureInput
 58: Going to read 1 old index file(s)
 58: Deducing 22 atoms in the system from indices in the index file
@@ -48995,7 +49025,7 @@
 58: 
 58: > 
 58: [       OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms)
-58: [----------] 5 tests from GmxMakeNdx (4 ms total)
+58: [----------] 5 tests from GmxMakeNdx (3 ms total)
 58: 
 58: [----------] 4 tests from ReportMethodsTest
 58: 
@@ -49028,7 +49058,7 @@
 58: 
 58: 
 58: There were 4 NOTEs
-58: Setting the LD random seed to -480251010
+58: Setting the LD random seed to -201588739
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -49099,7 +49129,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-58: Setting the LD random seed to -1074147459
+58: Setting the LD random seed to -1073774739
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -49147,7 +49177,7 @@
 58:   Run end step                                  200000     
 58:   Run end time                                     200 ps  
 58: 
-58: [       OK ] ConvertTprTest.ExtendRuntimeExtensionTest (154 ms)
+58: [       OK ] ConvertTprTest.ExtendRuntimeExtensionTest (147 ms)
 58: [ RUN      ] ConvertTprTest.UntilRuntimeExtensionTest
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]:
@@ -49182,7 +49212,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-58: Setting the LD random seed to -100943873
+58: Setting the LD random seed to 1058524671
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -49212,7 +49242,7 @@
 58:   Run end step                                  100000     
 58:   Run end time                                     100 ps  
 58: 
-58: [       OK ] ConvertTprTest.UntilRuntimeExtensionTest (152 ms)
+58: [       OK ] ConvertTprTest.UntilRuntimeExtensionTest (147 ms)
 58: [ RUN      ] ConvertTprTest.nstepRuntimeExtensionTest
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]:
@@ -49248,7 +49278,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: Setting nsteps to 102
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-58: Setting the LD random seed to 2105110001
+58: Setting the LD random seed to -109183109
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -49277,7 +49307,7 @@
 58:   Run end step                                     102     
 58:   Run end time                                   0.102 ps  
 58: 
-58: [       OK ] ConvertTprTest.nstepRuntimeExtensionTest (153 ms)
+58: [       OK ] ConvertTprTest.nstepRuntimeExtensionTest (147 ms)
 58: [ RUN      ] ConvertTprTest.generateVelocitiesTest
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]:
@@ -49312,7 +49342,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-58: Setting the LD random seed to -478419461
+58: Setting the LD random seed to -86115585
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -49324,8 +49354,8 @@
 58: Analysing Protein...
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] ConvertTprTest.generateVelocitiesTest (152 ms)
-58: [----------] 4 tests from ConvertTprTest (612 ms total)
+58: [       OK ] ConvertTprTest.generateVelocitiesTest (146 ms)
+58: [----------] 4 tests from ConvertTprTest (588 ms total)
 58: 
 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats
 58: [ RUN      ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr
@@ -49513,7 +49543,7 @@
 58: Select group for output
 58: Selected 2: 'SecondWaterMolecule'
 58: [       OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms)
-58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (6 ms total)
+58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (4 ms total)
 58: 
 58: [----------] 30 tests from Works/TrjconvDumpTest
 58: [ RUN      ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00
@@ -49879,12 +49909,12 @@
 58: 
 58: Note that major changes are planned in future for trjconv, to improve usability and utility.
 58: [       OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms)
-58: [----------] 30 tests from Works/TrjconvDumpTest (10 ms total)
+58: [----------] 30 tests from Works/TrjconvDumpTest (8 ms total)
 58: 
 58: [----------] Global test environment tear-down
-58: [==========] 60 tests from 7 test suites ran. (961 ms total)
+58: [==========] 60 tests from 7 test suites ran. (943 ms total)
 58: [  PASSED  ] 60 tests.
-58/85 Test #58: ToolUnitTests .............................   Passed    0.99 sec
+58/85 Test #58: ToolUnitTests .............................   Passed    0.97 sec
 test 59
       Start 59: FileIOTests
 
@@ -49914,7 +49944,7 @@
 59: [       OK ] FileMD5Test.CanComputeMD5 (0 ms)
 59: [ RUN      ] FileMD5Test.ReturnsErrorIfFileModeIsWrong
 59: [       OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms)
-59: [----------] 2 tests from FileMD5Test (1 ms total)
+59: [----------] 2 tests from FileMD5Test (0 ms total)
 59: 
 59: [----------] 4 tests from FileTypeTest
 59: [ RUN      ] FileTypeTest.CorrectValueForEmptyString
@@ -49944,8 +49974,8 @@
 59: [ RUN      ] MrcDensityMap.ReadsCoordinateTransformationFromFile
 59: [       OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms)
 59: [ RUN      ] MrcDensityMap.ReadsDensityDataFromFile
-59: [       OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms)
-59: [----------] 4 tests from MrcDensityMap (1 ms total)
+59: [       OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms)
+59: [----------] 4 tests from MrcDensityMap (0 ms total)
 59: 
 59: [----------] 8 tests from MrcDensityMapHeaderTest
 59: [ RUN      ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader
@@ -50047,18 +50077,18 @@
 59: [       OK ] XvgioTest.readXvgIgnoreCommentLineWorks (0 ms)
 59: [ RUN      ] XvgioTest.readXvgDeprecatedWorks
 59: [       OK ] XvgioTest.readXvgDeprecatedWorks (0 ms)
-59: [----------] 4 tests from XvgioTest (1 ms total)
+59: [----------] 4 tests from XvgioTest (0 ms total)
 59: 
 59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest
 59: [ RUN      ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0
-59: [       OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (1 ms)
+59: [       OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms)
 59: [ RUN      ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1
-59: [       OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (1 ms)
+59: [       OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms)
 59: [ RUN      ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2
 59: [       OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms)
 59: [ RUN      ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3
 59: [       OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms)
-59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (3 ms total)
+59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total)
 59: 
 59: [----------] 360 tests from FileTypeMatch/FileTypeTest
 59: [ RUN      ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0
@@ -50781,7 +50811,7 @@
 59: [       OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms)
 59: [ RUN      ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179
 59: [       OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms)
-59: [----------] 360 tests from FileTypeMatch/FileTypeTest (3 ms total)
+59: [----------] 360 tests from FileTypeMatch/FileTypeTest (0 ms total)
 59: 
 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest
 59: [ RUN      ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0
@@ -50795,9 +50825,9 @@
 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total)
 59: 
 59: [----------] Global test environment tear-down
-59: [==========] 413 tests from 15 test suites ran. (14 ms total)
+59: [==========] 413 tests from 15 test suites ran. (5 ms total)
 59: [  PASSED  ] 413 tests.
-59/85 Test #59: FileIOTests ...............................   Passed    0.04 sec
+59/85 Test #59: FileIOTests ...............................   Passed    0.02 sec
 test 60
       Start 60: SelectionUnitTests
 
@@ -50813,7 +50843,7 @@
 60: 
 60: [----------] 15 tests from IndexBlockTest
 60: [ RUN      ] IndexBlockTest.CreatesUnknownBlock
-60: [       OK ] IndexBlockTest.CreatesUnknownBlock (1 ms)
+60: [       OK ] IndexBlockTest.CreatesUnknownBlock (0 ms)
 60: [ RUN      ] IndexBlockTest.CreatesAtomBlock
 60: [       OK ] IndexBlockTest.CreatesAtomBlock (0 ms)
 60: [ RUN      ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology
@@ -50842,7 +50872,7 @@
 60: [       OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms)
 60: [ RUN      ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative
 60: [       OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms)
-60: [----------] 15 tests from IndexBlockTest (4 ms total)
+60: [----------] 15 tests from IndexBlockTest (2 ms total)
 60: 
 60: [----------] 11 tests from IndexMapTest
 60: [ RUN      ] IndexMapTest.InitializesAtomBlock
@@ -50867,7 +50897,7 @@
 60: [       OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms)
 60: [ RUN      ] IndexMapTest.HandlesMultipleRequests
 60: [       OK ] IndexMapTest.HandlesMultipleRequests (0 ms)
-60: [----------] 11 tests from IndexMapTest (4 ms total)
+60: [----------] 11 tests from IndexMapTest (3 ms total)
 60: 
 60: [----------] 3 tests from IndexGroupsAndNamesTest
 60: [ RUN      ] IndexGroupsAndNamesTest.containsNames
@@ -50880,13 +50910,13 @@
 60: 
 60: [----------] 15 tests from NeighborhoodSearchTest
 60: [ RUN      ] NeighborhoodSearchTest.SimpleSearch
-60: [       OK ] NeighborhoodSearchTest.SimpleSearch (18 ms)
+60: [       OK ] NeighborhoodSearchTest.SimpleSearch (25 ms)
 60: [ RUN      ] NeighborhoodSearchTest.SimpleSearchXY
-60: [       OK ] NeighborhoodSearchTest.SimpleSearchXY (16 ms)
+60: [       OK ] NeighborhoodSearchTest.SimpleSearchXY (20 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchBox
 60: [       OK ] NeighborhoodSearchTest.GridSearchBox (2 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchTriclinic
-60: [       OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearchTriclinic (8 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearch2DPBC
 60: [       OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchNoPBC
@@ -50896,7 +50926,7 @@
 60: [ RUN      ] NeighborhoodSearchTest.SimpleSelfPairsSearch
 60: [       OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSelfPairsSearch
-60: [       OK ] NeighborhoodSearchTest.GridSelfPairsSearch (26 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSelfPairsSearch (29 ms)
 60: [ RUN      ] NeighborhoodSearchTest.HandlesConcurrentSearches
 60: [       OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms)
 60: [ RUN      ] NeighborhoodSearchTest.HandlesNoPBC
@@ -50909,7 +50939,7 @@
 60: [       OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchExclusions
 60: [       OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms)
-60: [----------] 15 tests from NeighborhoodSearchTest (81 ms total)
+60: [----------] 15 tests from NeighborhoodSearchTest (97 ms total)
 60: 
 60: [----------] 13 tests from PositionCalculationTest
 60: [ RUN      ] PositionCalculationTest.ComputesAtomPositions
@@ -51007,7 +51037,7 @@
 60: [       OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms)
 60: [ RUN      ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately
 60: [       OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms)
-60: [----------] 33 tests from SelectionCollectionTest (11 ms total)
+60: [----------] 33 tests from SelectionCollectionTest (8 ms total)
 60: 
 60: [----------] 14 tests from SelectionCollectionInteractiveTest
 60: [ RUN      ] SelectionCollectionInteractiveTest.HandlesBasicInput
@@ -51038,7 +51068,7 @@
 60: [       OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms)
 60: [ RUN      ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively
 60: [       OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms)
-60: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total)
+60: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total)
 60: 
 60: [----------] 70 tests from SelectionCollectionDataTest
 60: [ RUN      ] SelectionCollectionDataTest.HandlesAllNone
@@ -51080,7 +51110,7 @@
 60: [ RUN      ] SelectionCollectionDataTest.HandlesSameResidueName
 60: [       OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.HandlesPositionKeywords
-60: [       OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms)
+60: [       OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms)
 60: [ RUN      ] SelectionCollectionDataTest.HandlesDistanceKeyword
 60: [       OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.HandlesMinDistanceKeyword
@@ -51092,9 +51122,9 @@
 60: [ RUN      ] SelectionCollectionDataTest.HandlesPermuteModifier
 60: [       OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms)
 60: [ RUN      ] SelectionCollectionDataTest.HandlesPlusModifier
-60: [       OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms)
+60: [       OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.HandlesMergeModifier
-60: [       OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms)
+60: [       OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.ComputesMassesAndCharges
 60: [       OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology
@@ -51174,14 +51204,14 @@
 60: [ RUN      ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2
 60: [       OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation
-60: [       OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms)
+60: [       OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation
 60: [       OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms)
 60: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent
 60: [       OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation
 60: [       OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms)
-60: [----------] 70 tests from SelectionCollectionDataTest (41 ms total)
+60: [----------] 70 tests from SelectionCollectionDataTest (34 ms total)
 60: 
 60: [----------] 17 tests from SelectionOptionTest
 60: [ RUN      ] SelectionOptionTest.ParsesSimpleSelection
@@ -51218,7 +51248,7 @@
 60: [       OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms)
 60: [ RUN      ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster
 60: [       OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms)
-60: [----------] 17 tests from SelectionOptionTest (4 ms total)
+60: [----------] 17 tests from SelectionOptionTest (3 ms total)
 60: 
 60: [----------] 9 tests from SelectionFileOptionTest
 60: [ RUN      ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile
@@ -51239,12 +51269,12 @@
 60: [       OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms)
 60: [ RUN      ] SelectionFileOptionTest.GivesErrorWithMultipleFiles
 60: [       OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms)
-60: [----------] 9 tests from SelectionFileOptionTest (2 ms total)
+60: [----------] 9 tests from SelectionFileOptionTest (1 ms total)
 60: 
 60: [----------] Global test environment tear-down
-60: [==========] 201 tests from 11 test suites ran. (155 ms total)
+60: [==========] 201 tests from 11 test suites ran. (158 ms total)
 60: [  PASSED  ] 201 tests.
-60/85 Test #60: SelectionUnitTests ........................   Passed    0.19 sec
+60/85 Test #60: SelectionUnitTests ........................   Passed    0.18 sec
 test 61
       Start 61: MdrunOutputTests
 
@@ -51255,8 +51285,8 @@
 61: [----------] Global test environment set-up.
 61: [----------] 1 test from MdrunTest
 61: [ RUN      ] MdrunTest.WritesHelp
-61: [       OK ] MdrunTest.WritesHelp (12 ms)
-61: [----------] 1 test from MdrunTest (12 ms total)
+61: [       OK ] MdrunTest.WritesHelp (18 ms)
+61: [----------] 1 test from MdrunTest (18 ms total)
 61: 
 61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput
 61: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0
@@ -51288,7 +51318,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc2'
 61: 1 steps,      0.0 ps.
-61: Setting the LD random seed to 2059369983
+61: Setting the LD random seed to 2135654367
 61: 
 61: Generated 3 of the 3 non-bonded parameter combinations
 61: 
@@ -51309,9 +51339,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.004        0.002      194.8
+61:        Time:        0.004        0.002      195.0
 61:                  (ns/day)    (hour/ns)
-61: Performance:       87.671        0.274
+61: Performance:       80.692        0.297
 61: 
Reading frame       0 time    0.000   
 61: # Atoms  6
 61: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -51326,7 +51356,7 @@
 61: Forces           0
 61: Box              2    0.001
 61: Checking file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc
-61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (7 ms)
+61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (9 ms)
 61: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1
 61: Generating 1-4 interactions: fudge = 0.5
 61: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -51356,7 +51386,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc2'
 61: 1 steps,      0.0 ps.
-61: Setting the LD random seed to 2063564251
+61: Setting the LD random seed to -136314915
 61: 
 61: Generated 3 of the 3 non-bonded parameter combinations
 61: 
@@ -51377,9 +51407,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.001        0.001      188.0
+61:        Time:        0.001        0.001      186.1
 61:                  (ns/day)    (hour/ns)
-61: Performance:      287.154        0.084
+61: Performance:      274.744        0.087
 61: 
Reading frame       0 time    0.000   
 61: # Atoms  6
 61: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -51394,7 +51424,7 @@
 61: Forces           0
 61: Box              2    0.001
 61: Checking file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc
-61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (5 ms)
+61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (6 ms)
 61: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2
 61: Generating 1-4 interactions: fudge = 0.5
 61: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -51424,7 +51454,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc2'
 61: 1 steps,      0.0 ps.
-61: Setting the LD random seed to -46926182
+61: Setting the LD random seed to -1132487250
 61: 
 61: Generated 3 of the 3 non-bonded parameter combinations
 61: 
@@ -51445,9 +51475,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.001        0.001      188.3
+61:        Time:        0.001        0.001      186.4
 61:                  (ns/day)    (hour/ns)
-61: Performance:      279.620        0.086
+61: Performance:      293.076        0.082
 61: 
Reading frame       0 time    0.000   
 61: # Atoms  3
 61: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -51463,7 +51493,7 @@
 61: Box              2    0.001
 61: Checking file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc
 61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (6 ms)
-61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (19 ms total)
+61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (22 ms total)
 61: 
 61: [----------] 2 tests from Argon12/OutputFiles
 61: [ RUN      ] Argon12/OutputFiles.FilesArePresent/0
@@ -51513,14 +51543,11 @@
 61: 
 61: Writing final coordinates.
 61: 
-61: NOTE: 18 % of the run time was spent in pair search,
-61:       you might want to increase nstlist (this has no effect on accuracy)
-61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.002        0.001      193.2
+61:        Time:        0.002        0.001      191.6
 61:                  (ns/day)    (hour/ns)
-61: Performance:     1390.653        0.017
-61: [       OK ] Argon12/OutputFiles.FilesArePresent/0 (5 ms)
+61: Performance:     1793.999        0.013
+61: [       OK ] Argon12/OutputFiles.FilesArePresent/0 (6 ms)
 61: [ RUN      ] Argon12/OutputFiles.FilesArePresent/1
 61: 
 61: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]:
@@ -51569,11 +51596,11 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.003        0.001      195.8
+61:        Time:        0.002        0.001      196.1
 61:                  (ns/day)    (hour/ns)
-61: Performance:     1081.375        0.022
-61: [       OK ] Argon12/OutputFiles.FilesArePresent/1 (8 ms)
-61: [----------] 2 tests from Argon12/OutputFiles (13 ms total)
+61: Performance:     1294.514        0.019
+61: [       OK ] Argon12/OutputFiles.FilesArePresent/1 (6 ms)
+61: [----------] 2 tests from Argon12/OutputFiles (12 ms total)
 61: 
 61: [----------] 3 tests from MdrunCanWrite/Trajectories
 61: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0
@@ -51599,7 +51626,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 6 steps,      0.0 ps.
-61: Setting the LD random seed to -8521219
+61: Setting the LD random seed to -290062607
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -51620,9 +51647,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.006        0.003      196.4
+61:        Time:        0.006        0.003      196.9
 61:                  (ns/day)    (hour/ns)
-61: Performance:      200.056        0.120
+61: Performance:      210.656        0.114
 61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (8 ms)
 61: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1
 61: Number of degrees of freedom in T-Coupling group System is 12.00
@@ -51647,7 +51674,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 6 steps,      0.0 ps.
-61: Setting the LD random seed to 871620534
+61: Setting the LD random seed to -39573025
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -51668,10 +51695,10 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.005        0.002      195.7
+61:        Time:        0.004        0.002      195.9
 61:                  (ns/day)    (hour/ns)
-61: Performance:      252.812        0.095
-61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (8 ms)
+61: Performance:      324.471        0.074
+61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (7 ms)
 61: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2
 61: Number of degrees of freedom in T-Coupling group System is 12.00
 61: 
@@ -51695,7 +51722,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 6 steps,      0.0 ps.
-61: Setting the LD random seed to -570427490
+61: Setting the LD random seed to 2142240734
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -51716,11 +51743,11 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.003        0.002      192.8
+61:        Time:        0.003        0.001      194.6
 61:                  (ns/day)    (hour/ns)
-61: Performance:      350.908        0.068
-61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (7 ms)
-61: [----------] 3 tests from MdrunCanWrite/Trajectories (24 ms total)
+61: Performance:      456.080        0.053
+61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (6 ms)
+61: [----------] 3 tests from MdrunCanWrite/Trajectories (22 ms total)
 61: 
 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories
 61: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0
@@ -51746,7 +51773,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 2 steps,      0.0 ps.
-61: Setting the LD random seed to -273294347
+61: Setting the LD random seed to -272203785
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -51767,10 +51794,10 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.002        0.001      192.3
+61:        Time:        0.001        0.001      190.3
 61:                  (ns/day)    (hour/ns)
-61: Performance:      232.548        0.103
-61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (6 ms)
+61: Performance:      385.930        0.062
+61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms)
 61: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1
 61: 
 61: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]:
@@ -51802,7 +51829,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 2 steps,      0.0 ps.
-61: Setting the LD random seed to -1621819469
+61: Setting the LD random seed to -67678539
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -51823,10 +51850,10 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.002        0.001      190.7
+61:        Time:        0.001        0.001      190.1
 61:                  (ns/day)    (hour/ns)
-61: Performance:      240.523        0.100
-61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (8 ms)
+61: Performance:      397.210        0.060
+61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms)
 61: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2
 61: Number of degrees of freedom in T-Coupling group System is 12.00
 61: 
@@ -51850,7 +51877,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 2 steps,      0.0 ps.
-61: Setting the LD random seed to -134808209
+61: Setting the LD random seed to -1078530257
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -51871,14 +51898,14 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.002        0.001      190.3
+61:        Time:        0.001        0.001      190.0
 61:                  (ns/day)    (hour/ns)
-61: Performance:      299.824        0.080
+61: Performance:      401.315        0.060
 61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms)
-61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (21 ms total)
+61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (15 ms total)
 61: 
 61: [----------] Global test environment tear-down
-61: [==========] 12 tests from 5 test suites ran. (126 ms total)
+61: [==========] 12 tests from 5 test suites ran. (130 ms total)
 61: [  PASSED  ] 12 tests.
 61/85 Test #61: MdrunOutputTests ..........................   Passed    0.15 sec
 test 62
@@ -51917,14 +51944,14 @@
 62: Maximum force     =  4.5099883e+03 on atom 3
 62: Norm of force     =  1.6816849e+03
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -855771881
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -29460753
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
 62: Excluding 1 bonded neighbours molecule type 'Argon'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (6 ms)
+62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (10 ms)
 62: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation
 62: Number of degrees of freedom in T-Coupling group rest is 33.00
 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -51952,7 +51979,7 @@
 62: Maximum force     =  7.3954834e+03 on atom 2
 62: Norm of force     =  2.7825089e+03
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -135413858
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -4268365
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -51963,7 +51990,7 @@
 62: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff
 62: 
 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out.
-62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (6 ms)
+62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (8 ms)
 62: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix
 62: Number of degrees of freedom in T-Coupling group rest is 33.00
 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -51993,18 +52020,18 @@
 62: Maximum force     =  7.4724795e+03 on atom 2
 62: Norm of force     =  2.7758003e+03
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         Setting the LD random seed to -553648257
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         Setting the LD random seed to 1006600187
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
 62: Excluding 1 bonded neighbours molecule type 'Argon'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (11 ms)
+62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (9 ms)
 62: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff
 62: 
 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out.
-62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (7 ms)
+62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (8 ms)
 62: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix
 62: Number of degrees of freedom in T-Coupling group rest is 33.00
 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -52032,14 +52059,14 @@
 62: Maximum force     =  4.5099883e+03 on atom 3
 62: Norm of force     =  1.6816849e+03
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -573706266
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -36209233
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
 62: Excluding 1 bonded neighbours molecule type 'Argon'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (11 ms)
+62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (9 ms)
 62: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy
 62: Number of degrees of freedom in T-Coupling group rest is 33.00
 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -52067,23 +52094,23 @@
 62: Maximum force     =  6.7827656e+03 on atom 2
 62: Norm of force     =  1.9608866e+03
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -1879188035
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -147054617
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
 62: Excluding 1 bonded neighbours molecule type 'Argon'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (10 ms)
+62: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (9 ms)
 62: [ RUN      ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch
 62: 
 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out.
-62: Setting the LD random seed to -1342440361
+62: Setting the LD random seed to -1141900993
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
 62: Excluding 1 bonded neighbours molecule type 'Argon'
-62: [       OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (11 ms)
+62: [       OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (9 ms)
 62: [ RUN      ] DensityFittingTest.CheckpointWorks
 62: 
 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]:
@@ -52110,7 +52137,7 @@
 62:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 62: starting mdrun 'Argon'
 62: 2 steps,      0.0 ps.
-62: Setting the LD random seed to -409340161
+62: Setting the LD random seed to -27903241
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -52129,9 +52156,9 @@
 62: Writing final coordinates.
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.004        0.002      195.5
+62:        Time:        0.005        0.003      194.7
 62:                  (ns/day)    (hour/ns)
-62: Performance:      112.659        0.213
+62: Performance:      100.209        0.240
 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 62: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps
 62: Can not increase nstlist because an NVE ensemble is used
@@ -52150,12 +52177,12 @@
 62: Writing final coordinates.
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.001        0.001      188.6
+62:        Time:        0.002        0.001      187.6
 62:                  (ns/day)    (hour/ns)
-62: Performance:      590.978        0.041
+62: Performance:      373.134        0.064
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Last energy frame read 1 time    0.002         [       OK ] DensityFittingTest.CheckpointWorks (14 ms)
-62: [----------] 9 tests from DensityFittingTest (89 ms total)
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Last energy frame read 1 time    0.002         [       OK ] DensityFittingTest.CheckpointWorks (16 ms)
+62: [----------] 9 tests from DensityFittingTest (91 ms total)
 62: 
 62: [----------] 4 tests from MimicTest
 62: [ RUN      ] MimicTest.OneQuantumMol
@@ -52195,15 +52222,15 @@
 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 62: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 62: 
-62: NOTE: 20 % of the run time was spent in pair search,
+62: NOTE: 15 % of the run time was spent in pair search,
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.000        0.000      183.2
+62:        Time:        0.001        0.000      185.8
 62:                  (ns/day)    (hour/ns)
-62: Performance:      406.720        0.059
+62: Performance:      257.378        0.093
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -11639937
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1075970819
 62: 
 62: Generated 10 of the 10 non-bonded parameter combinations
 62: 
@@ -52212,7 +52239,7 @@
 62: Excluding 2 bonded neighbours molecule type 'SOL'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] MimicTest.OneQuantumMol (5 ms)
+62: [       OK ] MimicTest.OneQuantumMol (7 ms)
 62: [ RUN      ] MimicTest.AllQuantumMol
 62: 
 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]:
@@ -52250,15 +52277,12 @@
 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 62: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 62: 
-62: NOTE: 16 % of the run time was spent in pair search,
-62:       you might want to increase nstlist (this has no effect on accuracy)
-62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.000        0.000      184.3
+62:        Time:        0.001        0.001      191.3
 62:                  (ns/day)    (hour/ns)
-62: Performance:      360.944        0.066
+62: Performance:      153.750        0.156
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -671326562
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 1777811423
 62: 
 62: Generated 10 of the 10 non-bonded parameter combinations
 62: 
@@ -52267,7 +52291,7 @@
 62: Excluding 2 bonded neighbours molecule type 'SOL'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] MimicTest.AllQuantumMol (5 ms)
+62: [       OK ] MimicTest.AllQuantumMol (7 ms)
 62: [ RUN      ] MimicTest.TwoQuantumMol
 62: 
 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]:
@@ -52305,15 +52329,15 @@
 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 62: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 62: 
-62: NOTE: 23 % of the run time was spent in pair search,
+62: NOTE: 15 % of the run time was spent in pair search,
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.000        0.000      182.8
+62:        Time:        0.000        0.000      183.8
 62:                  (ns/day)    (hour/ns)
-62: Performance:      393.900        0.061
+62: Performance:      376.311        0.064
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1199554
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -310641170
 62: 
 62: Generated 10 of the 10 non-bonded parameter combinations
 62: 
@@ -52322,7 +52346,7 @@
 62: Excluding 2 bonded neighbours molecule type 'SOL'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] MimicTest.TwoQuantumMol (4 ms)
+62: [       OK ] MimicTest.TwoQuantumMol (5 ms)
 62: [ RUN      ] MimicTest.BondCuts
 62: 
 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]:
@@ -52360,15 +52384,15 @@
 62: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms.
 62: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 62: 
-62: NOTE: 25 % of the run time was spent in pair search,
+62: NOTE: 15 % of the run time was spent in pair search,
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.001        0.000      192.8
+62:        Time:        0.001        0.000      190.8
 62:                  (ns/day)    (hour/ns)
-62: Performance:      175.661        0.137
+62: Performance:      226.492        0.106
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -344098579
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 1046085626
 62: 
 62: Generated 2211 of the 2211 non-bonded parameter combinations
 62: 
@@ -52385,8 +52409,8 @@
 62: Note that mdrun will redetermine rlist based on the actual pair-list setup
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] MimicTest.BondCuts (11 ms)
-62: [----------] 4 tests from MimicTest (26 ms total)
+62: [       OK ] MimicTest.BondCuts (14 ms)
+62: [----------] 4 tests from MimicTest (36 ms total)
 62: 
 62: [----------] 2 tests from WithIntegrator/ImdTest
 62: [ RUN      ] WithIntegrator/ImdTest.ImdCanRun/0
@@ -52424,11 +52448,11 @@
 62: IMD: Pulling from IMD remote is enabled (-imdpull).
 62: IMD: Setting port for connection requests to 0.
 62: IMD: Setting up incoming socket.
-62: IMD: Listening for IMD connection on port 52007.
+62: IMD: Listening for IMD connection on port 50123.
 62: IMD: -imdwait not set, starting simulation.
 62: starting mdrun 'Glycine'
 62: 2 steps,      0.0 ps.
-62: Setting the LD random seed to -1080364290
+62: Setting the LD random seed to -511706185
 62: 
 62: Generated 20503 of the 20503 non-bonded parameter combinations
 62: 
@@ -52449,10 +52473,10 @@
 62: Writing final coordinates.
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.001        0.001      188.4
+62:        Time:        0.001        0.001      189.2
 62:                  (ns/day)    (hour/ns)
-62: Performance:      817.109        0.029
-62: [       OK ] WithIntegrator/ImdTest.ImdCanRun/0 (55 ms)
+62: Performance:      817.724        0.029
+62: [       OK ] WithIntegrator/ImdTest.ImdCanRun/0 (60 ms)
 62: [ RUN      ] WithIntegrator/ImdTest.ImdCanRun/1
 62: 
 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]:
@@ -52485,7 +52509,7 @@
 62: IMD: Pulling from IMD remote is enabled (-imdpull).
 62: IMD: Setting port for connection requests to 0.
 62: IMD: Setting up incoming socket.
-62: IMD: Listening for IMD connection on port 41165.
+62: IMD: Listening for IMD connection on port 49499.
 62: IMD: -imdwait not set, starting simulation.
 62: 
 62: Steepest Descents:
@@ -52501,7 +52525,7 @@
 62: Potential Energy  =  1.1977061e+03
 62: Maximum force     =  1.7794875e+04 on atom 9
 62: Norm of force     =  7.8732895e+03
-62: Setting the LD random seed to 2107113403
+62: Setting the LD random seed to -1812070417
 62: 
 62: Generated 20503 of the 20503 non-bonded parameter combinations
 62: 
@@ -52511,12 +52535,12 @@
 62: 
 62: This run will generate roughly 0 Mb of data
 62: [       OK ] WithIntegrator/ImdTest.ImdCanRun/1 (51 ms)
-62: [----------] 2 tests from WithIntegrator/ImdTest (106 ms total)
+62: [----------] 2 tests from WithIntegrator/ImdTest (112 ms total)
 62: 
 62: [----------] Global test environment tear-down
-62: [==========] 15 tests from 3 test suites ran. (252 ms total)
+62: [==========] 15 tests from 3 test suites ran. (279 ms total)
 62: [  PASSED  ] 15 tests.
-62/85 Test #62: MdrunModulesTests .........................   Passed    0.27 sec
+62/85 Test #62: MdrunModulesTests .........................   Passed    0.30 sec
 test 63
       Start 63: MdrunIOTests
 
@@ -52547,7 +52571,7 @@
 63: 
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to -42504242
+63: Setting the LD random seed to -34357889
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -52564,7 +52588,7 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.EmptyMdpFileWorks (2 ms)
+63: [       OK ] GromppTest.EmptyMdpFileWorks (7 ms)
 63: [ RUN      ] GromppTest.SimulatedAnnealingWorks
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]:
@@ -52592,7 +52616,7 @@
 63: 
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to -941887557
+63: Setting the LD random seed to -1174716469
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -52609,7 +52633,7 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.SimulatedAnnealingWorks (3 ms)
+63: [       OK ] GromppTest.SimulatedAnnealingWorks (6 ms)
 63: [ RUN      ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]:
@@ -52643,7 +52667,7 @@
 63: 
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to 935228661
+63: Setting the LD random seed to 1472126395
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -52660,9 +52684,9 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms)
+63: [       OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (5 ms)
 63: [ RUN      ] GromppTest.DeathTestHandlesNoMaxwarnError
-63: Setting the LD random seed to -1342195713
+63: Setting the LD random seed to -337150289
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -52679,7 +52703,7 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.DeathTestHandlesNoMaxwarnError (10 ms)
+63: [       OK ] GromppTest.DeathTestHandlesNoMaxwarnError (9 ms)
 63: [ RUN      ] GromppTest.HandlesMaxwarn
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]:
@@ -52703,7 +52727,7 @@
 63: There were 2 NOTEs
 63: 
 63: There was 1 WARNING
-63: Setting the LD random seed to 1609564143
+63: Setting the LD random seed to -1103122603
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -52720,9 +52744,9 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.HandlesMaxwarn (2 ms)
+63: [       OK ] GromppTest.HandlesMaxwarn (6 ms)
 63: [ RUN      ] GromppTest.MaxwarnShouldBePositive
-63: [       OK ] GromppTest.MaxwarnShouldBePositive (0 ms)
+63: [       OK ] GromppTest.MaxwarnShouldBePositive (1 ms)
 63: [ RUN      ] GromppTest.ValidTransformationCoord
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]:
@@ -52751,7 +52775,7 @@
 63:        2         3         2       0.613 nm          0.000 nm
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to -69
+63: Setting the LD random seed to -205800585
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -52768,7 +52792,7 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.ValidTransformationCoord (2 ms)
+63: [       OK ] GromppTest.ValidTransformationCoord (7 ms)
 63: [ RUN      ] GromppTest.InvalidTransformationCoord
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]:
@@ -52794,7 +52818,7 @@
 63:        1         3         5
 63:        2         3         2       0.613 nm          0.000 nm
 63:        1         3         5
-63:        2         3         2 Setting the LD random seed to 930807773
+63:        2         3         2 Setting the LD random seed to 2045718519
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -52809,17 +52833,17 @@
 63: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm
 63: 
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
-63: [       OK ] GromppTest.InvalidTransformationCoord (3 ms)
+63: [       OK ] GromppTest.InvalidTransformationCoord (7 ms)
 63: [ RUN      ] GromppTest.RejectCRescaleAndAnisotropic
-63: Setting the LD random seed to -4280705
+63: Setting the LD random seed to -285363393
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
 63: Excluding 2 bonded neighbours molecule type 'Methanol'
 63: 
 63: Excluding 2 bonded neighbours molecule type 'SOL'
-63: [       OK ] GromppTest.RejectCRescaleAndAnisotropic (8 ms)
-63: [----------] 9 tests from GromppTest (37 ms total)
+63: [       OK ] GromppTest.RejectCRescaleAndAnisotropic (9 ms)
+63: [----------] 9 tests from GromppTest (62 ms total)
 63: 
 63: [----------] 6 tests from MdrunTerminationTest
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartAppendsByDefault
@@ -52846,7 +52870,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to 2005627767
+63: Setting the LD random seed to -140961794
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -52867,9 +52891,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.006        0.003      197.0
+63:        Time:        0.005        0.003      180.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:       80.328        0.299
+63: Performance:       99.248        0.242
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -52905,14 +52929,11 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 15 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.026        0.013      199.4
+63:        Time:        0.002        0.001      190.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:       19.566        1.227
-63: [       OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (25 ms)
+63: Performance:      223.099        0.108
+63: [       OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (17 ms)
 63: [ RUN      ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -52938,8 +52959,8 @@
 63: starting mdrun 'spc2'
 63: 100 steps,      0.1 ps.
 63: 
-63: Step 2: Run time exceeded 0.000 hours, will terminate the run within 200 steps
-63: Setting the LD random seed to -268503105
+63: Step 9: Run time exceeded 0.000 hours, will terminate the run within 200 steps
+63: Setting the LD random seed to -274858931
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -52959,13 +52980,13 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 26 % of the run time was spent in pair search,
+63: NOTE: 34 % of the run time was spent in pair search,
 63:       you might want to increase nstlist (this has no effect on accuracy)
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.009        0.005      194.7
+63:        Time:        0.008        0.004      197.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1908.498        0.013
+63: Performance:     2180.458        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Setting nsteps to 102
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -53002,10 +53023,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      184.2
+63:        Time:        0.002        0.001      190.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      161.949        0.148
-63: [       OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (17 ms)
+63: Performance:      250.672        0.096
+63: [       OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (15 ms)
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -53030,7 +53051,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -54591601
+63: Setting the LD random seed to -145853441
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -53051,9 +53072,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      184.0
+63:        Time:        0.002        0.001      189.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      185.808        0.129
+63: Performance:      316.588        0.076
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -53090,9 +53111,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      188.1
+63:        Time:        0.001        0.001      191.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      155.598        0.154
+63: Performance:      445.012        0.054
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Setting nsteps to 6
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -53129,9 +53150,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      191.1
+63:        Time:        0.002        0.001      193.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      136.974        0.175
+63: Performance:      313.665        0.077
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Setting nsteps to 8
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -53168,9 +53189,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      192.7
+63:        Time:        0.001        0.001      193.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      177.062        0.136
+63: Performance:      371.680        0.065
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21
 63: 
@@ -53185,14 +53206,14 @@
 63: starting mdrun 'spc2'
 63: 8 steps,      0.0 ps (continuing from step 8,      0.0 ps).
 63: 
-63: NOTE: 13 % of the run time was spent in pair search,
+63: NOTE: 20 % of the run time was spent in pair search,
 63:       you might want to increase nstlist (this has no effect on accuracy)
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.000        0.000      174.7
+63:        Time:        0.000        0.000      168.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      372.444        0.064
-63: [       OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (48 ms)
+63: Performance:      597.015        0.040
+63: [       OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (21 ms)
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -53217,7 +53238,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -1073758593
+63: Setting the LD random seed to -73500713
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -53238,9 +53259,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      182.5
+63:        Time:        0.001        0.001      188.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      215.067        0.112
+63: Performance:      358.327        0.067
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -53277,10 +53298,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      172.9
+63:        Time:        0.001        0.001      189.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      386.506        0.062
-63: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (26 ms)
+63: Performance:      576.867        0.042
+63: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (9 ms)
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -53305,7 +53326,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -1191215223
+63: Setting the LD random seed to 431480444
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -53326,9 +53347,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      182.1
+63:        Time:        0.001        0.001      186.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      224.713        0.107
+63: Performance:      516.467        0.046
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Setting nsteps to 4
 63: Input file:
@@ -53348,7 +53369,7 @@
 63:   Run end step                                       4     
 63:   Run end time                                   0.004 ps  
 63: 
-63: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (11 ms)
+63: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (6 ms)
 63: [ RUN      ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -53373,7 +53394,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -67797389
+63: Setting the LD random seed to -134263831
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -53394,9 +53415,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      179.6
+63:        Time:        0.001        0.000      185.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      230.039        0.104
+63: Performance:      527.493        0.045
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -53433,11 +53454,11 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.9
+63:        Time:        0.001        0.000      192.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      213.924        0.112
-63: [       OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (19 ms)
-63: [----------] 6 tests from MdrunTerminationTest (149 ms total)
+63: Performance:      540.071        0.044
+63: [       OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (8 ms)
+63: [----------] 6 tests from MdrunTerminationTest (79 ms total)
 63: 
 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks
 63: [ RUN      ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0
@@ -53498,13 +53519,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.015        0.008      198.2
+63:        Time:        0.002        0.001      192.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      194.420        0.123
+63: Performance:     1535.159        0.016
 63: trr version: GMX_trn_file (single precision)
 63: 
 63: 
-63: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (17 ms)
+63: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (5 ms)
 63: [ RUN      ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]:
@@ -53562,17 +53583,14 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 28 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      190.5
+63:        Time:        0.002        0.001      194.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      661.860        0.036
+63: Performance:     1571.580        0.015
 63: 
 63: 
-63: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (11 ms)
-63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (29 ms total)
+63: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (5 ms)
+63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (10 ms total)
 63: 
 63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -53653,13 +53671,10 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 11 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      192.4
+63:        Time:        0.001        0.001      192.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      773.070        0.031
+63: Performance:     2147.297        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -53676,9 +53691,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      184.8
+63:        Time:        0.001        0.001      190.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      689.242        0.035
+63: Performance:     1419.274        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -53695,13 +53710,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      194.2
+63:        Time:        0.001        0.001      191.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      598.768        0.040
+63: Performance:     1267.090        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (20 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -53780,13 +53795,10 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 20 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      189.3
+63:        Time:        0.002        0.001      192.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1117.872        0.021
+63: Performance:     1848.363        0.013
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -53803,9 +53815,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.8
+63:        Time:        0.001        0.001      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      682.749        0.035
+63: Performance:     1414.963        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -53822,13 +53834,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      189.5
+63:        Time:        0.001        0.001      185.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      671.780        0.036
+63: Performance:     1298.364        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (18 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -53908,9 +53920,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.3
+63:        Time:        0.002        0.001      195.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1032.098        0.023
+63: Performance:     1665.926        0.014
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -53927,9 +53939,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.6
+63:        Time:        0.001        0.001      194.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      640.261        0.037
+63: Performance:     1027.565        0.023
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -53946,13 +53958,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.9
+63:        Time:        0.001        0.001      191.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      660.221        0.036
+63: Performance:     1029.511        0.023
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (17 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -54031,13 +54043,10 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 16 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      168.3
+63:        Time:        0.002        0.001      195.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1061.622        0.023
+63: Performance:     1687.372        0.014
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -54054,9 +54063,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.9
+63:        Time:        0.001        0.001      194.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      673.444        0.036
+63: Performance:     1092.993        0.022
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -54073,13 +54082,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.4
+63:        Time:        0.001        0.001      191.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      761.319        0.032
+63: Performance:     1030.813        0.023
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (16 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -54148,9 +54157,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.4
+63:        Time:        0.001        0.001      192.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1886.281        0.013
+63: Performance:     2100.441        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -54166,9 +54175,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.8
+63:        Time:        0.001        0.001      191.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1210.650        0.020
+63: Performance:     1420.510        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -54184,13 +54193,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.0
+63:        Time:        0.001        0.001      191.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1234.945        0.019
+63: Performance:     1333.398        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (13 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (10 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -54261,9 +54270,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      183.3
+63:        Time:        0.001        0.001      192.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1909.078        0.013
+63: Performance:     2106.906        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733
 63: 
@@ -54281,9 +54290,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.4
+63:        Time:        0.001        0.001      191.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1123.877        0.021
+63: Performance:     1431.106        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733
 63: 
@@ -54301,13 +54310,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.2
+63:        Time:        0.001        0.001      191.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1171.933        0.020
+63: Performance:     1319.373        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (10 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -54376,9 +54385,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      181.9
+63:        Time:        0.001        0.001      193.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1845.042        0.013
+63: Performance:     2068.007        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -54394,9 +54403,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.4
+63:        Time:        0.001        0.001      191.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1196.438        0.020
+63: Performance:     1390.828        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -54412,13 +54421,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      187.2
+63:        Time:        0.001        0.001      191.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      752.883        0.032
+63: Performance:     1311.416        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (10 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -54489,9 +54498,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.4
+63:        Time:        0.001        0.001      192.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1304.934        0.018
+63: Performance:     2163.130        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -54509,9 +54518,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.4
+63:        Time:        0.001        0.001      191.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      639.383        0.038
+63: Performance:     1359.521        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -54529,13 +54538,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.4
+63:        Time:        0.001        0.001      191.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      659.954        0.036
+63: Performance:     1314.587        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (16 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (10 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]:
@@ -54635,9 +54644,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.4
+63:        Time:        0.001        0.001      191.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1129.348        0.021
+63: Performance:     2062.469        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -54654,9 +54663,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      184.8
+63:        Time:        0.001        0.001      190.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      913.071        0.026
+63: Performance:     1384.922        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -54673,13 +54682,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.1
+63:        Time:        0.001        0.001      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      759.723        0.032
+63: Performance:     1254.420        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (16 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (11 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]:
@@ -54779,9 +54788,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.2
+63:        Time:        0.002        0.001      193.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1574.391        0.015
+63: Performance:     1600.154        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -54798,9 +54807,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.1
+63:        Time:        0.001        0.001      190.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      897.000        0.027
+63: Performance:     1341.625        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -54817,13 +54826,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      188.5
+63:        Time:        0.001        0.001      190.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      842.980        0.028
+63: Performance:     1215.613        0.020
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (15 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (11 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]:
@@ -54923,9 +54932,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      192.7
+63:        Time:        0.002        0.001      194.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1084.230        0.022
+63: Performance:     1490.586        0.016
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -54942,9 +54951,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.5
+63:        Time:        0.001        0.001      194.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      615.376        0.039
+63: Performance:     1015.408        0.024
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -54961,13 +54970,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      185.4
+63:        Time:        0.002        0.001      193.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      714.143        0.034
+63: Performance:      793.936        0.030
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (15 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (11 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]:
@@ -55067,9 +55076,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.4
+63:        Time:        0.002        0.001      195.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1179.964        0.020
+63: Performance:     1566.784        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -55086,9 +55095,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.2
+63:        Time:        0.001        0.001      194.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      640.764        0.037
+63: Performance:     1043.677        0.023
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -55105,13 +55114,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      187.3
+63:        Time:        0.002        0.001      192.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      727.524        0.033
+63: Performance:      991.636        0.024
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (15 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (11 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]:
@@ -55198,9 +55207,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      187.9
+63:        Time:        0.001        0.001      192.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1577.617        0.015
+63: Performance:     2003.445        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -55216,9 +55225,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      187.3
+63:        Time:        0.001        0.001      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      925.508        0.026
+63: Performance:     1343.836        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -55234,13 +55243,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      187.1
+63:        Time:        0.001        0.001      189.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      862.828        0.028
+63: Performance:     1266.598        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (14 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (11 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]:
@@ -55329,9 +55338,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.8
+63:        Time:        0.001        0.001      192.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1690.613        0.014
+63: Performance:     2080.579        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811
 63: 
@@ -55349,9 +55358,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.0
+63:        Time:        0.001        0.001      190.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      724.776        0.033
+63: Performance:     1342.177        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811
 63: 
@@ -55369,13 +55378,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      187.4
+63:        Time:        0.001        0.001      190.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      717.916        0.033
+63: Performance:     1185.566        0.020
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (25 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (13 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]:
@@ -55462,9 +55471,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.3
+63:        Time:        0.002        0.001      194.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1555.313        0.015
+63: Performance:     1426.394        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -55480,9 +55489,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.3
+63:        Time:        0.001        0.001      191.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      869.731        0.028
+63: Performance:     1258.777        0.019
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -55498,13 +55507,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.9
+63:        Time:        0.001        0.001      191.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      710.100        0.034
+63: Performance:     1143.179        0.021
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (15 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (11 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]:
@@ -55593,9 +55602,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.5
+63:        Time:        0.002        0.001      192.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1460.202        0.016
+63: Performance:     1848.363        0.013
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89
 63: 
@@ -55613,9 +55622,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.2
+63:        Time:        0.001        0.001      190.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      880.532        0.027
+63: Performance:     1313.000        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89
 63: 
@@ -55633,13 +55642,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.7
+63:        Time:        0.001        0.001      191.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      838.861        0.029
+63: Performance:     1191.195        0.020
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (16 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (11 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]:
@@ -55785,9 +55794,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      196.0
+63:        Time:        0.004        0.002      195.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      621.153        0.039
+63: Performance:      669.848        0.036
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -55806,9 +55815,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      189.3
+63:        Time:        0.002        0.001      192.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      565.936        0.042
+63: Performance:      646.224        0.037
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -55827,13 +55836,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      193.3
+63:        Time:        0.002        0.001      193.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      497.786        0.048
+63: Performance:      626.969        0.038
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (35 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (27 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]:
@@ -55979,9 +55988,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      191.1
+63:        Time:        0.004        0.002      195.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      626.204        0.038
+63: Performance:      676.617        0.035
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -56000,9 +56009,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.1
+63:        Time:        0.002        0.001      193.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      520.423        0.046
+63: Performance:      618.644        0.039
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -56021,13 +56030,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      193.2
+63:        Time:        0.002        0.001      192.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      397.404        0.060
+63: Performance:      663.984        0.036
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (32 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (27 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]:
@@ -56173,9 +56182,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.003      196.1
+63:        Time:        0.005        0.002      195.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      544.270        0.044
+63: Performance:      625.504        0.038
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -56194,9 +56203,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      188.0
+63:        Time:        0.003        0.001      193.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      518.438        0.046
+63: Performance:      581.993        0.041
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -56215,13 +56224,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      191.9
+63:        Time:        0.002        0.001      193.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      432.673        0.055
+63: Performance:      612.717        0.039
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (34 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (27 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]:
@@ -56367,9 +56376,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      193.7
+63:        Time:        0.005        0.002      195.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      623.353        0.039
+63: Performance:      618.782        0.039
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -56388,9 +56397,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.5
+63:        Time:        0.002        0.001      193.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      527.067        0.046
+63: Performance:      625.646        0.038
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -56409,13 +56418,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      188.7
+63:        Time:        0.002        0.001      193.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      453.174        0.053
+63: Performance:      620.055        0.039
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (34 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (27 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]:
@@ -56548,9 +56557,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.003      196.0
+63:        Time:        0.004        0.002      196.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      585.274        0.041
+63: Performance:      684.967        0.035
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -56568,9 +56577,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      190.7
+63:        Time:        0.002        0.001      193.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      581.786        0.041
+63: Performance:      621.118        0.039
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -56588,13 +56597,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      191.2
+63:        Time:        0.002        0.001      193.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      542.677        0.044
+63: Performance:      639.383        0.038
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (54 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (47 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]:
@@ -56729,9 +56738,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      194.7
+63:        Time:        0.004        0.002      196.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      615.751        0.039
+63: Performance:      685.424        0.035
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841
 63: 
@@ -56751,9 +56760,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.9
+63:        Time:        0.002        0.001      193.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      539.625        0.044
+63: Performance:      666.699        0.036
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841
 63: 
@@ -56773,13 +56782,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.7
+63:        Time:        0.002        0.001      192.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      530.755        0.045
+63: Performance:      641.647        0.037
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (119 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (113 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]:
@@ -56912,9 +56921,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.006        0.003      196.7
+63:        Time:        0.005        0.003      196.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      491.471        0.049
+63: Performance:      541.448        0.044
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -56932,9 +56941,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      193.1
+63:        Time:        0.003        0.001      194.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      438.785        0.055
+63: Performance:      525.284        0.046
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -56952,13 +56961,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      193.2
+63:        Time:        0.003        0.002      194.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      419.430        0.057
+63: Performance:      505.344        0.047
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (49 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (44 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]:
@@ -57093,9 +57102,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.006        0.003      196.1
+63:        Time:        0.005        0.003      196.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      483.601        0.050
+63: Performance:      544.896        0.044
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793
 63: 
@@ -57115,9 +57124,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      192.4
+63:        Time:        0.003        0.001      194.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      462.164        0.052
+63: Performance:      538.289        0.045
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793
 63: 
@@ -57137,14 +57146,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      192.8
+63:        Time:        0.003        0.002      194.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      430.503        0.056
+63: Performance:      517.451        0.046
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (66 ms)
-63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (693 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (61 ms)
+63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (560 ms total)
 63: 
 63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -57258,9 +57267,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      192.3
+63:        Time:        0.004        0.002      195.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      755.716        0.032
+63: Performance:      700.067        0.034
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -57277,9 +57286,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      191.2
+63:        Time:        0.002        0.001      191.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      410.044        0.059
+63: Performance:      706.562        0.034
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -57296,13 +57305,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      190.4
+63:        Time:        0.002        0.001      192.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      494.765        0.049
+63: Performance:      687.208        0.035
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (30 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (25 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -57414,9 +57423,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      195.2
+63:        Time:        0.003        0.002      194.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      632.245        0.038
+63: Performance:      908.240        0.026
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -57433,9 +57442,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.9
+63:        Time:        0.003        0.002      193.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      602.863        0.040
+63: Performance:      472.064        0.051
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -57452,13 +57461,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      193.6
+63:        Time:        0.002        0.001      192.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      464.732        0.052
+63: Performance:      671.503        0.036
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (29 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (25 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -57570,9 +57579,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.003      197.3
+63:        Time:        0.005        0.002      197.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      527.900        0.045
+63: Performance:      598.465        0.040
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -57589,9 +57598,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      195.8
+63:        Time:        0.003        0.001      195.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      462.492        0.052
+63: Performance:      539.803        0.044
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -57608,13 +57617,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      191.1
+63:        Time:        0.003        0.001      190.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      481.685        0.050
+63: Performance:      519.677        0.046
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (29 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (26 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -57726,9 +57735,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.006        0.003      197.4
+63:        Time:        0.004        0.002      197.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      516.568        0.046
+63: Performance:      722.057        0.033
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -57745,9 +57754,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      194.4
+63:        Time:        0.004        0.002      196.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      449.489        0.053
+63: Performance:      413.895        0.058
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -57764,13 +57773,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      191.2
+63:        Time:        0.003        0.002      191.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      438.314        0.055
+63: Performance:      502.541        0.048
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (30 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (26 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -57869,9 +57878,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      191.2
+63:        Time:        0.003        0.002      194.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      795.326        0.030
+63: Performance:      884.888        0.027
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -57887,9 +57896,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      193.8
+63:        Time:        0.003        0.002      193.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      453.741        0.053
+63: Performance:      488.101        0.049
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -57905,13 +57914,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      185.4
+63:        Time:        0.002        0.001      192.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      571.189        0.042
+63: Performance:      639.257        0.038
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (50 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (47 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -58012,9 +58021,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      194.1
+63:        Time:        0.003        0.002      194.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      797.798        0.030
+63: Performance:      934.840        0.026
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806
 63: 
@@ -58032,9 +58041,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      194.0
+63:        Time:        0.003        0.001      193.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      448.069        0.054
+63: Performance:      521.922        0.046
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806
 63: 
@@ -58052,13 +58061,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      192.0
+63:        Time:        0.002        0.001      192.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      571.991        0.042
+63: Performance:      649.699        0.037
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (161 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (158 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -58157,9 +58166,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      195.4
+63:        Time:        0.004        0.002      194.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      617.789        0.039
+63: Performance:      789.314        0.030
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -58175,9 +58184,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      192.5
+63:        Time:        0.003        0.002      193.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      532.314        0.045
+63: Performance:      466.995        0.051
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -58193,13 +58202,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      192.4
+63:        Time:        0.003        0.001      192.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      532.054        0.045
+63: Performance:      588.504        0.041
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (43 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (41 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -58300,9 +58309,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      194.7
+63:        Time:        0.004        0.002      194.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      741.079        0.032
+63: Performance:      788.506        0.030
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843
 63: 
@@ -58320,9 +58329,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      193.8
+63:        Time:        0.003        0.002      193.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      432.788        0.055
+63: Performance:      495.517        0.048
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843
 63: 
@@ -58340,14 +58349,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      192.9
+63:        Time:        0.002        0.001      193.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      507.546        0.047
+63: Performance:      609.852        0.039
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (50 ms)
-63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (425 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (47 ms)
+63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (400 ms total)
 63: 
 63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -58418,9 +58427,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.8
+63:        Time:        0.001        0.001      191.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1744.222        0.014
+63: Performance:     2116.315        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -58436,9 +58445,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.7
+63:        Time:        0.001        0.001      190.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1235.881        0.019
+63: Performance:     1356.129        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -58454,13 +58463,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.8
+63:        Time:        0.001        0.001      189.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1174.043        0.020
+63: Performance:     1324.732        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -58531,9 +58540,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.0
+63:        Time:        0.001        0.001      191.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1961.348        0.012
+63: Performance:     2195.507        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -58551,9 +58560,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.0
+63:        Time:        0.001        0.001      189.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1248.179        0.019
+63: Performance:     1440.588        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -58571,13 +58580,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.0
+63:        Time:        0.001        0.001      190.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1108.973        0.022
+63: Performance:     1267.583        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -58656,9 +58665,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      180.2
+63:        Time:        0.001        0.001      192.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1855.601        0.013
+63: Performance:     2114.136        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -58674,9 +58683,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.7
+63:        Time:        0.001        0.001      189.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1214.256        0.020
+63: Performance:     1450.841        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -58692,13 +58701,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      186.1
+63:        Time:        0.001        0.001      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      920.805        0.026
+63: Performance:     1345.500        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -58779,9 +58788,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.1
+63:        Time:        0.001        0.001      191.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1851.140        0.013
+63: Performance:     2219.234        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -58799,9 +58808,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      185.2
+63:        Time:        0.001        0.001      189.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1128.153        0.021
+63: Performance:     1434.884        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -58819,13 +58828,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.5
+63:        Time:        0.001        0.001      189.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      814.558        0.029
+63: Performance:     1334.489        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (14 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -58894,9 +58903,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.4
+63:        Time:        0.002        0.001      195.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1280.789        0.019
+63: Performance:     1659.643        0.014
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -58912,9 +58921,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.2
+63:        Time:        0.001        0.001      194.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      897.246        0.027
+63: Performance:     1062.375        0.023
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -58930,13 +58939,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.4
+63:        Time:        0.002        0.001      190.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      856.484        0.028
+63: Performance:      982.673        0.024
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (13 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -59007,9 +59016,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.9
+63:        Time:        0.002        0.001      194.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1301.626        0.018
+63: Performance:     1686.448        0.014
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -59027,9 +59036,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.9
+63:        Time:        0.002        0.001      194.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      913.327        0.026
+63: Performance:      776.176        0.031
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -59047,13 +59056,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      189.8
+63:        Time:        0.001        0.001      189.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      870.427        0.028
+63: Performance:      991.335        0.024
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (14 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (12 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -59122,9 +59131,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.3
+63:        Time:        0.002        0.001      195.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1166.558        0.021
+63: Performance:     1447.848        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -59140,9 +59149,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.3
+63:        Time:        0.002        0.001      195.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      831.377        0.029
+63: Performance:      730.130        0.033
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -59158,13 +59167,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.1
+63:        Time:        0.002        0.001      191.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      821.741        0.029
+63: Performance:      913.839        0.026
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (13 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (11 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -59235,9 +59244,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.8
+63:        Time:        0.002        0.001      194.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1207.960        0.020
+63: Performance:     1481.268        0.016
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -59257,7 +59266,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.002        0.001      193.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      796.068        0.030
+63: Performance:      939.911        0.026
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 63: 
@@ -59275,14 +59284,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.1
+63:        Time:        0.002        0.001      190.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      799.189        0.030
+63: Performance:      933.989        0.026
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (13 ms)
-63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (106 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms)
+63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (90 ms total)
 63: 
 63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -59364,9 +59373,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.8
+63:        Time:        0.001        0.001      190.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1605.576        0.015
+63: Performance:     1968.870        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -59383,9 +59392,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.3
+63:        Time:        0.001        0.001      188.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1154.101        0.021
+63: Performance:     1354.440        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -59402,13 +59411,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.2
+63:        Time:        0.001        0.001      189.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1092.627        0.022
+63: Performance:     1230.751        0.020
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms)
 63: [ RUN      ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -59490,7 +59499,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.002        0.001      195.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1453.313        0.017
+63: Performance:     1540.534        0.016
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -59507,9 +59516,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.2
+63:        Time:        0.001        0.001      194.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      899.722        0.027
+63: Performance:     1034.409        0.023
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -59526,14 +59535,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.1
+63:        Time:        0.002        0.001      191.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      864.200        0.028
+63: Performance:      955.328        0.025
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms)
-63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (26 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms)
+63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (22 ms total)
 63: 
 63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -59604,9 +59613,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.7
+63:        Time:        0.001        0.001      190.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1809.279        0.013
+63: Performance:     2097.580        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -59622,9 +59631,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.0
+63:        Time:        0.001        0.001      189.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      771.585        0.031
+63: Performance:     1328.509        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -59640,13 +59649,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.4
+63:        Time:        0.001        0.001      189.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1119.249        0.021
+63: Performance:     1338.322        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms)
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -59715,9 +59724,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.2
+63:        Time:        0.001        0.001      191.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1888.594        0.013
+63: Performance:     2064.542        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -59733,9 +59742,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.9
+63:        Time:        0.001        0.001      188.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1179.989        0.020
+63: Performance:     1385.510        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -59751,13 +59760,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.9
+63:        Time:        0.001        0.001      190.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1115.421        0.022
+63: Performance:     1299.917        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms)
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -59836,9 +59845,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.8
+63:        Time:        0.001        0.001      191.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1819.431        0.013
+63: Performance:     2007.362        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -59854,9 +59863,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.7
+63:        Time:        0.001        0.001      188.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1104.467        0.022
+63: Performance:     1390.828        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -59872,13 +59881,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.1
+63:        Time:        0.002        0.001      192.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1147.200        0.021
+63: Performance:      923.151        0.026
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms)
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -59957,9 +59966,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      181.9
+63:        Time:        0.001        0.001      190.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1698.069        0.014
+63: Performance:     2065.927        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -59975,9 +59984,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.6
+63:        Time:        0.001        0.001      189.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1174.466        0.020
+63: Performance:     1305.641        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -59993,13 +60002,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.8
+63:        Time:        0.001        0.001      189.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1130.499        0.021
+63: Performance:     1319.907        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (12 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms)
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -60068,9 +60077,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.8
+63:        Time:        0.002        0.001      194.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1208.196        0.020
+63: Performance:     1578.021        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60086,9 +60095,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.0
+63:        Time:        0.002        0.001      194.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      817.211        0.029
+63: Performance:      975.035        0.025
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60104,13 +60113,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.0
+63:        Time:        0.002        0.001      190.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      773.966        0.031
+63: Performance:      966.081        0.025
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (13 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms)
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -60179,9 +60188,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.3
+63:        Time:        0.002        0.001      195.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1193.451        0.020
+63: Performance:     1567.581        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60197,9 +60206,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.4
+63:        Time:        0.001        0.001      146.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      851.342        0.028
+63: Performance:      762.387        0.031
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60215,13 +60224,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.5
+63:        Time:        0.002        0.001      191.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      815.169        0.029
+63: Performance:      948.935        0.025
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (13 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (11 ms)
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 63: [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms)
 63: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7
@@ -60292,9 +60301,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      195.9
+63:        Time:        0.002        0.001      195.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1053.093        0.023
+63: Performance:     1389.712        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60310,9 +60319,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.5
+63:        Time:        0.002        0.001      194.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      758.663        0.032
+63: Performance:      901.712        0.027
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60328,14 +60337,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.4
+63:        Time:        0.002        0.001      191.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      785.712        0.031
+63: Performance:      888.932        0.027
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (13 ms)
-63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (92 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms)
+63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (78 ms total)
 63: 
 63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -60406,9 +60415,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      191.6
+63:        Time:        0.003        0.001      195.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      880.840        0.027
+63: Performance:     1024.375        0.023
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60424,9 +60433,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.3
+63:        Time:        0.002        0.001      194.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      650.217        0.037
+63: Performance:      740.743        0.032
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60442,14 +60451,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.8
+63:        Time:        0.002        0.001      191.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      649.699        0.037
+63: Performance:      723.008        0.033
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (14 ms)
-63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (14 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms)
+63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (13 ms total)
 63: 
 63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -60549,9 +60558,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.2
+63:        Time:        0.002        0.001      190.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1495.290        0.016
+63: Performance:     1824.280        0.013
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -60568,9 +60577,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      184.4
+63:        Time:        0.001        0.001      189.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      698.243        0.034
+63: Performance:     1140.780        0.021
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -60587,13 +60596,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.3
+63:        Time:        0.001        0.001      189.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1014.461        0.024
+63: Performance:     1144.383        0.021
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (14 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms)
 63: [ RUN      ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -60691,9 +60700,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      194.4
+63:        Time:        0.002        0.001      194.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1124.401        0.021
+63: Performance:     1390.653        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -60710,9 +60719,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.5
+63:        Time:        0.002        0.001      193.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      743.614        0.032
+63: Performance:      917.438        0.026
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -60729,18 +60738,18 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.6
+63:        Time:        0.002        0.001      191.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      702.453        0.034
+63: Performance:      849.789        0.028
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (15 ms)
-63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (30 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms)
+63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (26 ms total)
 63: 
 63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0
-63: Setting the AWH bias MC random seed to -268439593
+63: Setting the AWH bias MC random seed to -1107978385
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -60771,7 +60780,7 @@
 63:        3         1         0     158.667 deg          0.000 deg
 63: 
 63: There were 3 NOTEs
-63: Setting the AWH bias MC random seed to -917509
+63: Setting the AWH bias MC random seed to -1377059917
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -60851,9 +60860,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      193.1
+63:        Time:        0.004        0.002      193.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      625.251        0.038
+63: Performance:      727.343        0.033
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60869,9 +60878,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      189.0
+63:        Time:        0.002        0.001      190.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      498.928        0.048
+63: Performance:      635.397        0.038
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -60887,15 +60896,15 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      189.9
+63:        Time:        0.003        0.001      190.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      511.205        0.047
+63: Performance:      578.074        0.042
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (36 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (34 ms)
 63: [ RUN      ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1
-63: Setting the AWH bias MC random seed to -704647597
+63: Setting the AWH bias MC random seed to -1326457993
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -60926,7 +60935,7 @@
 63:        3         1         0     158.667 deg          0.000 deg
 63: 
 63: There were 3 NOTEs
-63: Setting the AWH bias MC random seed to -28909573
+63: Setting the AWH bias MC random seed to -4215821
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -61006,9 +61015,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      193.7
+63:        Time:        0.004        0.002      193.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      611.838        0.039
+63: Performance:      663.357        0.036
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -61024,9 +61033,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      190.1
+63:        Time:        0.002        0.001      190.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      503.006        0.048
+63: Performance:      611.682        0.039
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -61042,14 +61051,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      187.9
+63:        Time:        0.003        0.001      190.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      485.269        0.049
+63: Performance:      570.789        0.042
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (36 ms)
-63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (73 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms)
+63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (68 ms total)
 63: 
 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -61142,9 +61151,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.007        0.004      196.2
+63:        Time:        0.007        0.003      197.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      413.047        0.058
+63: Performance:      446.549        0.054
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -61160,9 +61169,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.006        0.003      196.9
+63:        Time:        0.005        0.003      197.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      274.837        0.087
+63: Performance:      304.613        0.079
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -61178,14 +61187,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      186.4
+63:        Time:        0.004        0.002      192.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      317.791        0.076
+63: Performance:      335.959        0.071
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (48 ms)
-63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (48 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (45 ms)
+63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (45 ms total)
 63: 
 63: [----------] 3 tests from Checking/InitialConstraintsTest
 63: [ RUN      ] Checking/InitialConstraintsTest.Works/0
@@ -61216,7 +61225,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to -110006297
+63: Setting the LD random seed to -293996604
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -61241,11 +61250,11 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      186.2
+63:        Time:        0.001        0.000      180.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      317.605        0.076
+63: Performance:      363.114        0.066
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/0 (5 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/0 (4 ms)
 63: [ RUN      ] Checking/InitialConstraintsTest.Works/1
 63: Number of degrees of freedom in T-Coupling group rest is 11.00
 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -61274,7 +61283,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to -2114050
+63: Setting the LD random seed to -17367730
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -61299,11 +61308,11 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.9
+63:        Time:        0.001        0.001      192.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      223.904        0.107
+63: Performance:      271.147        0.089
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/1 (5 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/1 (4 ms)
 63: [ RUN      ] Checking/InitialConstraintsTest.Works/2
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]:
@@ -61338,7 +61347,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to -1410353161
+63: Setting the LD random seed to -1073872905
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -61363,17 +61372,17 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      186.6
+63:        Time:        0.001        0.000      185.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      323.416        0.074
+63: Performance:      373.788        0.064
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/2 (5 ms)
-63: [----------] 3 tests from Checking/InitialConstraintsTest (15 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/2 (4 ms)
+63: [----------] 3 tests from Checking/InitialConstraintsTest (13 ms total)
 63: 
 63: [----------] Global test environment tear-down
-63: [==========] 76 tests from 13 test suites ran. (1851 ms total)
+63: [==========] 76 tests from 13 test suites ran. (1582 ms total)
 63: [  PASSED  ] 76 tests.
-63/85 Test #63: MdrunIOTests ..............................   Passed    1.87 sec
+63/85 Test #63: MdrunIOTests ..............................   Passed    1.61 sec
 test 64
       Start 64: MdrunTestsOneRank
 
@@ -61424,7 +61433,7 @@
 64: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules
 64: starting mdrun 'Channel_coco in octane membrane'
 64: 2 steps,      0.0 ps.
-64: Setting the LD random seed to -272664705
+64: Setting the LD random seed to 1709161655
 64: 
 64: Generated 330891 of the 330891 non-bonded parameter combinations
 64: 
@@ -61466,13 +61475,13 @@
 64: 
 64: Writing final coordinates.
 64: 
-64: NOTE: 40 % of the run time was spent in pair search,
+64: NOTE: 38 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.292        0.146      199.9
+64:        Time:        0.297        0.149      199.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:        8.879        2.703
+64: Performance:        8.722        2.752
 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 64: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps
 64: 
@@ -61497,15 +61506,15 @@
 64: 
 64: Writing final coordinates.
 64: 
-64: NOTE: 29 % of the run time was spent in pair search,
+64: NOTE: 27 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.223        0.111      199.9
+64:        Time:        0.212        0.106      199.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:       11.632        2.063
-64: [       OK ] CompelTest.SwapCanRun (501 ms)
-64: [----------] 1 test from CompelTest (501 ms total)
+64: Performance:       12.237        1.961
+64: [       OK ] CompelTest.SwapCanRun (527 ms)
+64: [----------] 1 test from CompelTest (527 ms total)
 64: 
 64: [----------] 6 tests from BondedInteractionsTest
 64: [ RUN      ] BondedInteractionsTest.NormalBondWorks
@@ -61547,14 +61556,14 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 14 % of the run time was spent in pair search,
+64: NOTE: 17 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      187.3
+64:        Time:        0.000        0.000      183.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:      398.228        0.060
-64: Setting the LD random seed to 1936717639
+64: Performance:      493.045        0.049
+64: Setting the LD random seed to -1600399937
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -61601,14 +61610,14 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 13 % of the run time was spent in pair search,
+64: NOTE: 16 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      187.6
+64:        Time:        0.000        0.000      184.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:      409.941        0.059
-64: Setting the LD random seed to -117833
+64: Performance:      552.421        0.043
+64: Setting the LD random seed to 501990831
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -61655,21 +61664,21 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 34 % of the run time was spent in pair search,
+64: NOTE: 15 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      188.0
+64:        Time:        0.000        0.000      185.4
 64:                  (ns/day)    (hour/ns)
-64: Performance:      389.246        0.062
-64: Setting the LD random seed to -67183409
+64: Performance:      527.493        0.045
+64: Setting the LD random seed to -203686241
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
 64: Excluding 3 bonded neighbours molecule type 'butane'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] BondedInteractionsTest.NormalAngleWorks (3 ms)
+64: [       OK ] BondedInteractionsTest.NormalAngleWorks (4 ms)
 64: [ RUN      ] BondedInteractionsTest.TabulatedAngleWorks
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]:
@@ -61709,21 +61718,21 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 13 % of the run time was spent in pair search,
+64: NOTE: 17 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      186.9
+64:        Time:        0.000        0.000      184.3
 64:                  (ns/day)    (hour/ns)
-64: Performance:      440.861        0.054
-64: Setting the LD random seed to -67420514
+64: Performance:      557.520        0.043
+64: Setting the LD random seed to -609272335
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
 64: Excluding 3 bonded neighbours molecule type 'butane'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (3 ms)
+64: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms)
 64: [ RUN      ] BondedInteractionsTest.NormalDihedralWorks
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]:
@@ -61763,11 +61772,14 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
+64: NOTE: 15 % of the run time was spent in pair search,
+64:       you might want to increase nstlist (this has no effect on accuracy)
+64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000       77.3
+64:        Time:        0.000        0.000      184.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:      202.678        0.118
-64: Setting the LD random seed to -673730821
+64: Performance:      531.361        0.045
+64: Setting the LD random seed to -822370381
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -61814,14 +61826,14 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 38 % of the run time was spent in pair search,
+64: NOTE: 16 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      187.4
+64:        Time:        0.000        0.000      184.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:      401.315        0.060
-64: Setting the LD random seed to 1476231095
+64: Performance:      538.466        0.045
+64: Setting the LD random seed to -243269653
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -61829,7 +61841,7 @@
 64: 
 64: This run will generate roughly 0 Mb of data
 64: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms)
-64: [----------] 6 tests from BondedInteractionsTest (24 ms total)
+64: [----------] 6 tests from BondedInteractionsTest (25 ms total)
 64: 
 64: [----------] 2 tests from BoxDeformationTest
 64: [ RUN      ] BoxDeformationTest.flowDoesNotAffectEkin
@@ -61864,26 +61876,26 @@
 64: starting mdrun 'Argon'
 64: 0 steps,      0.0 ps.
 64: 
-64: NOTE: 52 % of the run time was spent in pair search,
+64: NOTE: 23 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.001        0.000      185.1
+64:        Time:        0.000        0.000      158.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:      445.194        0.054
+64: Performance:     1327.428        0.018
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1084792213
+64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -44122117
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
 64: Excluding 1 bonded neighbours molecule type 'Argon'
 64: 
-64: Setting gen_seed to -268730468
+64: Setting gen_seed to -34079762
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms)
+64: [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms)
 64: [ RUN      ] BoxDeformationTest.EnergiesWithinTolerances
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]:
@@ -61911,7 +61923,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'spc2'
 64: 20 steps,      0.0 ps.
-64: Setting the LD random seed to -302567505
+64: Setting the LD random seed to -86092305
 64: 
 64: Generated 330891 of the 330891 non-bonded parameter combinations
 64: 
@@ -61934,12 +61946,12 @@
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.079        0.040      199.8
+64:        Time:        0.077        0.039      199.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       91.486        0.262
+64: Performance:       94.252        0.255
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (1307 ms)
-64: [----------] 2 tests from BoxDeformationTest (1312 ms total)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (1313 ms)
+64: [----------] 2 tests from BoxDeformationTest (1317 ms total)
 64: 
 64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest
 64: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0
@@ -61977,7 +61989,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -33556097
+64: Setting the LD random seed to -1123601
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -61998,9 +62010,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.093        0.046      199.8
+64:        Time:        0.005        0.003      196.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:        9.290        2.583
+64: Performance:      170.889        0.140
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 64:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -62035,7 +62047,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -102257041
+64: Setting the LD random seed to 738190838
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -62056,9 +62068,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.083        0.041      199.8
+64:        Time:        0.004        0.002      195.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       10.436        2.300
+64: Performance:      222.570        0.108
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
 64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (single precision)
@@ -62066,7 +62078,7 @@
 64: 
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (27216 ms)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23197 ms)
 64: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
@@ -62102,7 +62114,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -1914190657
+64: Setting the LD random seed to -135266321
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -62123,9 +62135,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.093        0.046      199.8
+64:        Time:        0.005        0.002      196.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:        9.317        2.576
+64: Performance:      174.175        0.138
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 64:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -62162,7 +62174,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to 768071166
+64: Setting the LD random seed to -354419405
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -62182,22 +62194,18 @@
 64: 
 64: Writing final coordinates.
 64: 
-64: NOTE: 10 % of the run time was spent in domain decomposition,
-64:       2 % of the run time was spent in pair search,
-64:       you might want to increase nstlist (this has no effect on accuracy)
-64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.082        0.041      199.7
+64:        Time:        0.004        0.002      195.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:       10.499        2.286
+64: Performance:      222.597        0.108
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
 64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 64: 
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (127 ms)
-64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (27343 ms total)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (26 ms)
+64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23223 ms total)
 64: 
 64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest
 64: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0
@@ -62228,7 +62236,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'spc2'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -84157473
+64: Setting the LD random seed to -8388708
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -62243,9 +62251,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.042        0.021      199.4
+64:        Time:        0.001        0.001      187.3
 64:                  (ns/day)    (hour/ns)
-64: Performance:       20.419        1.175
+64: Performance:      787.457        0.030
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 64:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -62275,7 +62283,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'spc2'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -186519562
+64: Setting the LD random seed to -1486627141
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -62290,17 +62298,17 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.047        0.024      199.4
+64:        Time:        0.001        0.001      188.1
 64:                  (ns/day)    (hour/ns)
-64: Performance:       18.263        1.314
+64: Performance:      734.471        0.033
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
 64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 64: 
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (64 ms)
-64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (64 ms total)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (9 ms)
+64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (9 ms total)
 64: 
 64: [----------] 12 tests from FreezeWorks/FreezeGroupTest
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/0
@@ -62377,12 +62385,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.086        0.043      199.8
+64:        Time:        0.002        0.001      191.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:       17.964        1.336
+64: Performance:      986.239        0.024
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (57 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (9 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/1
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
@@ -62456,12 +62464,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.089        0.044      199.8
+64:        Time:        0.002        0.001      190.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       17.492        1.372
+64: Performance:      981.490        0.024
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (58 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (9 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/2
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
@@ -62536,12 +62544,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.086        0.043      199.8
+64:        Time:        0.002        0.001      191.0
 64:                  (ns/day)    (hour/ns)
-64: Performance:       18.060        1.329
+64: Performance:      957.572        0.025
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (56 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (8 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/3
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
@@ -62616,12 +62624,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.114        0.057      199.8
+64:        Time:        0.002        0.001      191.5
 64:                  (ns/day)    (hour/ns)
-64: Performance:       13.582        1.767
+64: Performance:      927.878        0.026
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (71 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (9 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/4
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
@@ -62695,12 +62703,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.117        0.059      199.8
+64:        Time:        0.002        0.001      191.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:       13.280        1.807
+64: Performance:      894.049        0.027
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (72 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (8 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
 64: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped
 64: Parrinello-Rahman is not implemented in md-vv.
@@ -62774,12 +62782,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.106        0.053      199.8
+64:        Time:        0.002        0.001      192.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:       14.650        1.638
+64: Performance:      899.970        0.027
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (69 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (11 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/7
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
@@ -62849,12 +62857,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.109        0.055      199.8
+64:        Time:        0.002        0.001      191.6
 64:                  (ns/day)    (hour/ns)
-64: Performance:       14.191        1.691
+64: Performance:      892.825        0.027
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (71 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (12 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/8
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
@@ -62924,12 +62932,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.107        0.053      199.8
+64:        Time:        0.002        0.001      191.5
 64:                  (ns/day)    (hour/ns)
-64: Performance:       14.577        1.646
+64: Performance:      890.145        0.027
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (70 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (12 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/9
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
@@ -62999,12 +63007,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.084        0.042      199.8
+64:        Time:        0.002        0.001      191.6
 64:                  (ns/day)    (hour/ns)
-64: Performance:       18.531        1.295
+64: Performance:      981.195        0.024
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (73 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (27 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/10
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
@@ -63074,12 +63082,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.088        0.044      199.7
+64:        Time:        0.002        0.001      191.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:       17.733        1.353
+64: Performance:      973.579        0.025
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (76 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (27 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/11
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
@@ -63149,13 +63157,13 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.035        0.017      199.4
+64:        Time:        0.002        0.001      190.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       44.484        0.540
+64: Performance:      970.393        0.025
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (50 ms)
-64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (728 ms total)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (27 ms)
+64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (165 ms total)
 64: 
 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0
@@ -63201,7 +63209,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to -59261969
+64: Setting gen_seed to -443812133
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -63209,15 +63217,12 @@
 64: 
 64: Writing final coordinates.
 64: 
-64: NOTE: 12 % of the run time was spent in pair search,
-64:       you might want to increase nstlist (this has no effect on accuracy)
-64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.065        0.032      199.7
+64:        Time:        0.001        0.001      188.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:       47.908        0.501
+64: Performance:     3031.125        0.008
 64: 
-64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (48 ms)
+64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms)
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]:
@@ -63260,7 +63265,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to 1036451807
+64: Setting gen_seed to -46416521
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -63268,15 +63273,12 @@
 64: 
 64: Writing final coordinates.
 64: 
-64: NOTE: 10 % of the run time was spent in pair search,
-64:       you might want to increase nstlist (this has no effect on accuracy)
-64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.064        0.032      199.7
+64:        Time:        0.001        0.001      188.6
 64:                  (ns/day)    (hour/ns)
-64: Performance:       48.324        0.497
+64: Performance:     3058.125        0.008
 64: 
-64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (38 ms)
+64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms)
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]:
@@ -63320,7 +63322,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to -1613947534
+64: Setting gen_seed to 1037827583
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -63329,11 +63331,11 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.084        0.042      199.8
+64:        Time:        0.001        0.001      189.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       36.837        0.652
+64: Performance:     2826.249        0.008
 64: 
-64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (48 ms)
+64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms)
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]:
@@ -63376,7 +63378,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to -12091675
+64: Setting gen_seed to -2030146601
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -63385,19 +63387,19 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.085        0.042      199.8
+64:        Time:        0.001        0.001      188.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:       36.711        0.654
+64: Performance:     2791.177        0.009
 64: 
-64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (48 ms)
-64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (184 ms total)
+64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms)
+64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (17 ms total)
 64: 
 64: [----------] Global test environment tear-down
-64: [==========] 28 tests from 7 test suites ran. (30210 ms total)
+64: [==========] 28 tests from 7 test suites ran. (25344 ms total)
 64: [  PASSED  ] 27 tests.
 64: [  SKIPPED ] 1 test, listed below:
 64: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
-64/85 Test #64: MdrunTestsOneRank .........................   Passed   30.23 sec
+64/85 Test #64: MdrunTestsOneRank .........................   Passed   25.37 sec
 test 65
       Start 65: MdrunTestsTwoRanks
 
@@ -63448,7 +63450,7 @@
 65: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules
 65: starting mdrun 'Channel_coco in octane membrane'
 65: 2 steps,      0.0 ps.
-65: Setting the LD random seed to -35721513
+65: Setting the LD random seed to -1208107969
 65: 
 65: Generated 330891 of the 330891 non-bonded parameter combinations
 65: 
@@ -63493,19 +63495,19 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 0.7%.
-65:  The balanceable part of the MD step is 24%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+65:  Average load imbalance: 1.4%.
+65:  The balanceable part of the MD step is 21%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 65: 
 65: 
-65: NOTE: 14 % of the run time was spent in domain decomposition,
-65:       21 % of the run time was spent in pair search,
+65: NOTE: 8 % of the run time was spent in domain decomposition,
+65:       32 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.616        0.154      399.8
+65:        Time:        0.479        0.120      399.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:        8.408        2.854
+65: Performance:       10.817        2.219
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps
 65: 
@@ -63530,15 +63532,15 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 18 % of the run time was spent in pair search,
+65: NOTE: 22 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.427        0.107      399.7
+65:        Time:        0.344        0.086      399.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.139        1.977
-65: [       OK ] CompelTest.SwapCanRun (644 ms)
-65: [----------] 1 test from CompelTest (644 ms total)
+65: Performance:       15.070        1.593
+65: [       OK ] CompelTest.SwapCanRun (503 ms)
+65: [----------] 1 test from CompelTest (503 ms total)
 65: 
 65: [----------] 6 tests from BondedInteractionsTest
 65: [ RUN      ] BondedInteractionsTest.NormalBondWorks
@@ -63580,22 +63582,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 54 % of the run time was spent in domain decomposition,
-65:       3 % of the run time was spent in pair search,
+65: NOTE: 17 % of the run time was spent in domain decomposition,
+65:       11 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.293        0.073      399.9
+65:        Time:        0.001        0.000      373.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:        1.179       20.358
-65: Setting the LD random seed to -75833350
+65: Performance:      351.151        0.068
+65: Setting the LD random seed to -1124124683
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.NormalBondWorks (206 ms)
+65: [       OK ] BondedInteractionsTest.NormalBondWorks (4 ms)
 65: [ RUN      ] BondedInteractionsTest.TabulatedBondWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]:
@@ -63635,22 +63637,25 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 52 % of the run time was spent in domain decomposition,
-65:       20 % of the run time was spent in pair search,
+65: NOTE: 18 % of the run time was spent in domain decomposition,
+65:       11 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
+65: NOTE: 5 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
+65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.046        0.012      399.3
+65:        Time:        0.001        0.000      375.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.422        3.234
-65: Setting the LD random seed to -270939137
+65: Performance:      314.300        0.076
+65: Setting the LD random seed to -1778384921
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.TabulatedBondWorks (45 ms)
+65: [       OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms)
 65: [ RUN      ] BondedInteractionsTest.NormalAngleWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]:
@@ -63690,22 +63695,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 47 % of the run time was spent in domain decomposition,
-65:       24 % of the run time was spent in pair search,
+65: NOTE: 18 % of the run time was spent in domain decomposition,
+65:       11 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.037        0.009      399.0
+65:        Time:        0.001        0.000      377.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:        9.257        2.593
-65: Setting the LD random seed to -554762273
+65: Performance:      333.690        0.072
+65: Setting the LD random seed to -1141653617
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.NormalAngleWorks (43 ms)
+65: [       OK ] BondedInteractionsTest.NormalAngleWorks (5 ms)
 65: [ RUN      ] BondedInteractionsTest.TabulatedAngleWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]:
@@ -63745,22 +63750,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 86 % of the run time was spent in domain decomposition,
-65:       2 % of the run time was spent in pair search,
+65: NOTE: 17 % of the run time was spent in domain decomposition,
+65:       11 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        1.106        0.288      383.5
+65:        Time:        0.001        0.000      369.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:        0.300       80.106
-65: Setting the LD random seed to -6660867
+65: Performance:      365.126        0.066
+65: Setting the LD random seed to -1283729939
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (1124 ms)
+65: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms)
 65: [ RUN      ] BondedInteractionsTest.NormalDihedralWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]:
@@ -63800,22 +63805,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 32 % of the run time was spent in domain decomposition,
-65:       14 % of the run time was spent in pair search,
+65: NOTE: 20 % of the run time was spent in domain decomposition,
+65:       12 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.586        0.147      399.9
+65:        Time:        0.001        0.000      374.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:        0.589       40.727
-65: Setting the LD random seed to 2096492031
+65: Performance:      344.639        0.070
+65: Setting the LD random seed to 1061071710
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.NormalDihedralWorks (231 ms)
+65: [       OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms)
 65: [ RUN      ] BondedInteractionsTest.TabulatedDihedralWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]:
@@ -63855,23 +63860,19 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 28 % of the run time was spent in domain decomposition,
-65:       15 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.582        0.145      399.9
+65:        Time:        0.003        0.001      388.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:        0.594       40.404
-65: Setting the LD random seed to -151555153
+65: Performance:      133.624        0.180
+65: Setting the LD random seed to -9061546
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (253 ms)
-65: [----------] 6 tests from BondedInteractionsTest (1905 ms total)
+65: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms)
+65: [----------] 6 tests from BondedInteractionsTest (34 ms total)
 65: 
 65: [----------] 2 tests from BoxDeformationTest
 65: [ RUN      ] BoxDeformationTest.flowDoesNotAffectEkin
@@ -63906,30 +63907,30 @@
 65: starting mdrun 'Argon'
 65: 0 steps,      0.0 ps.
 65: 
-65: NOTE: 26 % of the run time was spent in domain decomposition,
-65:       16 % of the run time was spent in pair search,
+65: NOTE: 20 % of the run time was spent in domain decomposition,
+65:       17 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 8 % of the run time was spent communicating energies,
+65: NOTE: 6 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.625        0.157      399.3
+65:        Time:        0.001        0.000      308.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:        1.103       21.753
+65: Performance:      859.248        0.028
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -269746311
+65: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -814222217
 65: 
 65: Generated 1 of the 1 non-bonded parameter combinations
 65: 
 65: Excluding 1 bonded neighbours molecule type 'Argon'
 65: 
-65: Setting gen_seed to -897582945
+65: Setting gen_seed to -345179563
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (267 ms)
+65: [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms)
 65: [ RUN      ] BoxDeformationTest.EnergiesWithinTolerances
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]:
@@ -63957,7 +63958,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 20 steps,      0.0 ps.
-65: Setting the LD random seed to -729919496
+65: Setting the LD random seed to -1225016581
 65: 
 65: Generated 330891 of the 330891 non-bonded parameter combinations
 65: 
@@ -63977,23 +63978,19 @@
 65: 
 65: 
 65: Dynamic load balancing report:
-65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 4.9%.
-65:  The balanceable part of the MD step is 20%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 1.0%.
-65: 
+65:  DLB got disabled because it was unsuitable to use.
+65:  Average load imbalance: 17.5%.
+65:  The balanceable part of the MD step is 25%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 4.4%.
 65: 
-65: NOTE: 11 % of the run time was spent in domain decomposition,
-65:       4 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        2.525        0.631      400.0
+65:        Time:        0.441        0.110      399.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:        5.748        4.175
+65: Performance:       32.847        0.731
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (2512 ms)
-65: [----------] 2 tests from BoxDeformationTest (2779 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (1459 ms)
+65: [----------] 2 tests from BoxDeformationTest (1463 ms total)
 65: 
 65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest
 65: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0
@@ -64031,7 +64028,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -553677101
+65: Setting the LD random seed to -538707146
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -64051,10 +64048,13 @@
 65: 
 65: Writing final coordinates.
 65: 
+65: NOTE: 9 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
+65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.243        0.061      399.5
+65:        Time:        0.009        0.002      388.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.091        3.385
+65: Performance:      180.950        0.133
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 65:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -64089,7 +64089,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to 1399844571
+65: Setting the LD random seed to 1610274735
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -64109,13 +64109,13 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 21 % of the run time was spent communicating energies,
+65: NOTE: 13 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.007        0.002      379.8
+65:        Time:        0.007        0.002      387.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:      223.862        0.107
+65: Performance:      247.330        0.097
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (single precision)
@@ -64123,7 +64123,7 @@
 65: 
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (25259 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23153 ms)
 65: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
@@ -64159,7 +64159,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to 1946091519
+65: Setting the LD random seed to -759447558
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -64179,13 +64179,13 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 25 % of the run time was spent communicating energies,
+65: NOTE: 10 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.013        0.003      388.3
+65:        Time:        0.009        0.002      390.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:      127.948        0.188
+65: Performance:      194.279        0.124
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 65:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -64222,7 +64222,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -673341736
+65: Setting the LD random seed to -1837058
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -64242,21 +64242,21 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 18 % of the run time was spent communicating energies,
+65: NOTE: 12 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.008        0.002      383.5
+65:        Time:        0.008        0.002      389.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:      218.372        0.110
+65: Performance:      219.642        0.109
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 65: 
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (51 ms)
-65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (25310 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (36 ms)
+65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23189 ms total)
 65: 
 65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest
 65: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0
@@ -64287,7 +64287,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -262160385
+65: Setting the LD random seed to -135810178
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -64301,13 +64301,13 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 30 % of the run time was spent communicating energies,
+65: NOTE: 26 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.001      369.9
+65:        Time:        0.003        0.001      373.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:      477.517        0.050
+65: Performance:      600.676        0.040
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 65:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -64337,7 +64337,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to 863041498
+65: Setting the LD random seed to -8470729
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -64355,17 +64355,17 @@
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      380.1
+65:        Time:        0.003        0.001      374.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:      313.132        0.077
+65: Performance:      554.279        0.043
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 65: 
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (17 ms)
-65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (17 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (11 ms)
+65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (11 ms total)
 65: 
 65: [----------] 12 tests from FreezeWorks/FreezeGroupTest
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/0
@@ -64444,31 +64444,31 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 33.8%.
+65:  Average load imbalance: 28.4%.
 65:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 14.6%.
+65:  Part of the total run time spent waiting due to load imbalance: 12.2%.
 65: 
-65: NOTE: 14.6 % of the available CPU time was lost due to load imbalance
+65: NOTE: 12.2 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 13 % of the run time was spent in domain decomposition,
+65: NOTE: 12 % of the run time was spent in domain decomposition,
 65:       4 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 17 % of the run time was spent communicating energies,
+65: NOTE: 16 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.006        0.001      382.7
+65:        Time:        0.005        0.001      384.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:      525.496        0.046
+65: Performance:      636.513        0.038
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (13 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (10 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
@@ -64544,31 +64544,31 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 33.5%.
-65:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 14.5%.
+65:  Average load imbalance: 31.5%.
+65:  The balanceable part of the MD step is 37%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 11.8%.
 65: 
-65: NOTE: 14.5 % of the available CPU time was lost due to load imbalance
+65: NOTE: 11.8 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 12 % of the run time was spent in domain decomposition,
+65: NOTE: 19 % of the run time was spent in domain decomposition,
 65:       4 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 17 % of the run time was spent communicating energies,
+65: NOTE: 14 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      383.6
+65:        Time:        0.005        0.001      385.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:      576.745        0.042
+65: Performance:      569.693        0.042
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (12 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (10 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
@@ -64645,31 +64645,31 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 27.4%.
-65:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 13.2%.
+65:  Average load imbalance: 28.5%.
+65:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 12.2%.
 65: 
-65: NOTE: 13.2 % of the available CPU time was lost due to load imbalance
+65: NOTE: 12.2 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 10 % of the run time was spent in domain decomposition,
-65:       4 % of the run time was spent in pair search,
+65: NOTE: 11 % of the run time was spent in domain decomposition,
+65:       6 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65: NOTE: 16 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      385.5
+65:        Time:        0.005        0.001      383.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:      560.442        0.043
+65: Performance:      620.468        0.039
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (11 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (10 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
@@ -64746,27 +64746,31 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 17.9%.
-65:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 9.2%.
+65:  Average load imbalance: 25.4%.
+65:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 11.8%.
 65: 
-65: NOTE: 9.2 % of the available CPU time was lost due to load imbalance
+65: NOTE: 11.8 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 15 % of the run time was spent communicating energies,
+65: NOTE: 10 % of the run time was spent in domain decomposition,
+65:       4 % of the run time was spent in pair search,
+65:       you might want to increase nstlist (this has no effect on accuracy)
+65: 
+65: NOTE: 16 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.006        0.002      387.1
+65:        Time:        0.005        0.001      386.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:      514.147        0.047
+65: Performance:      560.297        0.043
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (11 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (10 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/4
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
@@ -64842,31 +64846,35 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 24.4%.
-65:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 12.1%.
+65:  Average load imbalance: 17.9%.
+65:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 9.6%.
 65: 
-65: NOTE: 12.1 % of the available CPU time was lost due to load imbalance
+65: NOTE: 9.6 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 18 % of the run time was spent communicating energies,
+65: NOTE: 10 % of the run time was spent in domain decomposition,
+65:       3 % of the run time was spent in pair search,
+65:       you might want to increase nstlist (this has no effect on accuracy)
+65: 
+65: NOTE: 17 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      385.6
+65:        Time:        0.006        0.002      386.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:      558.188        0.043
+65: Performance:      505.775        0.047
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (11 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
 65: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped
 65: Parrinello-Rahman is not implemented in md-vv.
-65: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms)
+65: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (1 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/6
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]:
@@ -64935,16 +64943,16 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 15 % of the run time was spent communicating energies,
+65: NOTE: 16 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      385.3
+65:        Time:        0.005        0.001      384.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:      624.627        0.038
+65: Performance:      644.181        0.037
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (19 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (20 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/7
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
@@ -65019,10 +65027,10 @@
 65:                Core t (s)   Wall t (s)        (%)
 65:        Time:        0.005        0.001      383.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:      632.624        0.038
+65: Performance:      641.899        0.037
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (19 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (18 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/8
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
@@ -65091,16 +65099,16 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 28 % of the run time was spent communicating energies,
+65: NOTE: 20 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.008        0.002      371.9
+65:        Time:        0.004        0.001      382.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:      342.540        0.070
+65: Performance:      801.251        0.030
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (20 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (12 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/9
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
@@ -65169,20 +65177,16 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 17 % of the run time was spent in domain decomposition,
-65:       2 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
-65: NOTE: 15 % of the run time was spent communicating energies,
+65: NOTE: 18 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      386.4
+65:        Time:        0.004        0.001      347.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:      576.235        0.042
+65: Performance:      648.150        0.037
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (62 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (64 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/10
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
@@ -65251,16 +65255,16 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 21 % of the run time was spent communicating energies,
+65: NOTE: 18 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.004        0.001      381.6
+65:        Time:        0.004        0.001      382.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:      763.011        0.031
+65: Performance:      744.888        0.032
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (57 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (63 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/11
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
@@ -65329,17 +65333,17 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 22 % of the run time was spent communicating energies,
+65: NOTE: 20 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.004        0.001      379.7
+65:        Time:        0.004        0.001      381.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:      807.900        0.030
+65: Performance:      794.710        0.030
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (31 ms)
-65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (271 ms total)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (63 ms)
+65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (299 ms total)
 65: 
 65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0
@@ -65385,7 +65389,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to -1174406145
+65: Setting gen_seed to -402752546
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -65396,22 +65400,22 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 7.5%.
+65:  Average load imbalance: 6.8%.
 65:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 3.4%.
+65:  Part of the total run time spent waiting due to load imbalance: 3.1%.
 65: 
 65: 
 65: NOTE: 11 % of the run time was spent in domain decomposition,
 65:       5 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 23 % of the run time was spent communicating energies,
+65: NOTE: 21 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.001      380.6
+65:        Time:        0.003        0.001      380.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1870.121        0.013
+65: Performance:     2031.449        0.012
 65: 
 65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms)
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1
@@ -65456,7 +65460,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to 1845394941
+65: Setting gen_seed to -615007042
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -65467,20 +65471,24 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 0.9%.
-65:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+65:  Average load imbalance: 8.9%.
+65:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 4.0%.
 65: 
 65: 
-65: NOTE: 26 % of the run time was spent communicating energies,
+65: NOTE: 11 % of the run time was spent in domain decomposition,
+65:       5 % of the run time was spent in pair search,
+65:       you might want to increase nstlist (this has no effect on accuracy)
+65: 
+65: NOTE: 21 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.001      375.5
+65:        Time:        0.003        0.001      381.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1951.236        0.012
+65: Performance:     1866.642        0.013
 65: 
-65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (6 ms)
+65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms)
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]:
@@ -65524,7 +65532,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to -1157891946
+65: Setting gen_seed to -402656293
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -65535,20 +65543,30 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 6.1%.
-65:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 3.1%.
+65:  Average load imbalance: 10.4%.
+65:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 5.2%.
+65: 
+65: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
+65:       in the domain decomposition.
+65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
+65:       You can also consider manually changing the decomposition (option -dd);
+65:       e.g. by using fewer domains along the box dimension in which there is
+65:       considerable inhomogeneity in the simulated system.
 65: 
+65: NOTE: 10 % of the run time was spent in domain decomposition,
+65:       5 % of the run time was spent in pair search,
+65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 21 % of the run time was spent communicating energies,
+65: NOTE: 19 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.004        0.001      380.9
+65:        Time:        0.003        0.001      382.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1511.874        0.016
+65: Performance:     1708.258        0.014
 65: 
-65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (7 ms)
+65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms)
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]:
@@ -65591,7 +65609,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to 2046810879
+65: Setting gen_seed to -1090523218
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -65602,28 +65620,28 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 1.5%.
-65:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+65:  Average load imbalance: 6.4%.
+65:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 3.3%.
 65: 
 65: 
-65: NOTE: 24 % of the run time was spent communicating energies,
+65: NOTE: 20 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.001      377.3
+65:        Time:        0.003        0.001      382.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1982.971        0.012
+65: Performance:     1791.782        0.013
 65: 
 65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (5 ms)
-65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (25 ms total)
+65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (21 ms total)
 65: 
 65: [----------] Global test environment tear-down
-65: [==========] 28 tests from 7 test suites ran. (31019 ms total)
+65: [==========] 28 tests from 7 test suites ran. (25582 ms total)
 65: [  PASSED  ] 27 tests.
 65: [  SKIPPED ] 1 test, listed below:
 65: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
-65/85 Test #65: MdrunTestsTwoRanks ........................   Passed   31.04 sec
+65/85 Test #65: MdrunTestsTwoRanks ........................   Passed   25.61 sec
 test 66
       Start 66: MdrunSingleRankAlgorithmsTests
 
@@ -65665,7 +65683,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'Alanine dipeptide in vacuo'
 66: 200 steps,      0.4 ps.
-66: Setting the LD random seed to -247480369
+66: Setting the LD random seed to -1417723916
 66: 
 66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
@@ -65698,11 +65716,11 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.021        0.010      198.9
+66:        Time:        0.021        0.011      198.9
 66:                  (ns/day)    (hour/ns)
-66: Performance:     3354.516        0.007
-66: [       OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (57 ms)
-66: [----------] 1 test from DispersionCorrectionTest (57 ms total)
+66: Performance:     3220.585        0.007
+66: [       OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (58 ms)
+66: [----------] 1 test from DispersionCorrectionTest (58 ms total)
 66: 
 66: [----------] 1 test from OriresTest
 66: [ RUN      ] OriresTest.OriresCanRun
@@ -65731,7 +65749,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1'
 66: 10 steps,      0.0 ps.
-66: Setting the LD random seed to 1861713871
+66: Setting the LD random seed to 1593307111
 66: 
 66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
@@ -65758,11 +65776,11 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.004        0.002      196.0
+66:        Time:        0.007        0.003      197.3
 66:                  (ns/day)    (hour/ns)
-66: Performance:      861.989        0.028
-66: [       OK ] OriresTest.OriresCanRun (312 ms)
-66: [----------] 1 test from OriresTest (312 ms total)
+66: Performance:      559.672        0.043
+66: [       OK ] OriresTest.OriresCanRun (315 ms)
+66: [----------] 1 test from OriresTest (315 ms total)
 66: 
 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest
 66: [ RUN      ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0
@@ -65794,7 +65812,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'Dipoles'
 66: 20 steps,      0.1 ps.
-66: Setting the LD random seed to -142606337
+66: Setting the LD random seed to 768732399
 66: 
 66: Generated 1 of the 1 non-bonded parameter combinations
 66: 
@@ -65813,13 +65831,13 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.014        0.007      198.6
+66:        Time:        0.019        0.010      199.0
 66:                  (ns/day)    (hour/ns)
-66: Performance:      660.282        0.036
+66: Performance:      467.339        0.051
 66: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file
 66: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.010         
Reading energy frame      2 time    0.020         
Reading energy frame      3 time    0.030         
Reading energy frame      4 time    0.040         
Reading energy frame      5 time    0.050         
Last energy frame read 5 time    0.050         trr version: GMX_trn_file (single precision)
 66: 
-66: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (40747 ms)
+66: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (39742 ms)
 66: [ RUN      ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1
 66: Test system 'epsilon-surface-constraint' cannot run with 1 ranks.
 66: The supported numbers are > 1.
@@ -65863,7 +65881,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'Dipoles'
 66: 20 steps,      0.1 ps.
-66: Setting the LD random seed to 1944829799
+66: Setting the LD random seed to -1345979473
 66: 
 66: Generated 1 of the 1 non-bonded parameter combinations
 66: 
@@ -65880,18 +65898,18 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.010        0.005      198.6
+66:        Time:        0.009        0.005      198.4
 66:                  (ns/day)    (hour/ns)
-66: Performance:      904.892        0.027
+66: Performance:      953.413        0.025
 66: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file
 66: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.010         
Reading energy frame      2 time    0.020         
Reading energy frame      3 time    0.030         
Reading energy frame      4 time    0.040         
Reading energy frame      5 time    0.050         
Last energy frame read 5 time    0.050         
-66: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (18398 ms)
-66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (59145 ms total)
+66: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16413 ms)
+66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56156 ms total)
 66: 
 66: [----------] Global test environment tear-down
-66: [==========] 5 tests from 3 test suites ran. (59545 ms total)
+66: [==========] 5 tests from 3 test suites ran. (56561 ms total)
 66: [  PASSED  ] 5 tests.
-66/85 Test #66: MdrunSingleRankAlgorithmsTests ............   Passed   59.57 sec
+66/85 Test #66: MdrunSingleRankAlgorithmsTests ............   Passed   56.58 sec
 test 67
       Start 67: MdrunNonIntegratorTests
 
@@ -65912,9 +65930,9 @@
 67: 
 67: Coulomb LJ   comb. SIMD    Mcycles  Mcycles/it.   pairs/cycle
 67:                                                 total    useful
-67: Ewald   all  geom. 4xM       0.257     0.2565   4.6407   2.4551
-67: [       OK ] NonbondedBenchTest.BasicEndToEndTest (36 ms)
-67: [----------] 1 test from NonbondedBenchTest (36 ms total)
+67: Ewald   all  geom. 4xM       0.312     0.3117   3.8191   2.0205
+67: [       OK ] NonbondedBenchTest.BasicEndToEndTest (39 ms)
+67: [----------] 1 test from NonbondedBenchTest (39 ms total)
 67: 
 67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0
@@ -65978,7 +65996,7 @@
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (152 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (157 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -66043,7 +66061,7 @@
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (167 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (132 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -66108,7 +66126,7 @@
 67: turning H bonds into constraints...
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (79 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (48 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -66180,7 +66198,7 @@
 67: turning H bonds into constraints...
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (79 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (48 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -66261,7 +66279,7 @@
 67: Converted   15      Constraints with virtual sites to connections, 7 left
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (20 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (8 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -66349,8 +66367,8 @@
 67: Converted   15      Constraints with virtual sites to connections, 7 left
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (20 ms)
-67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (521 ms total)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (8 ms)
+67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (402 ms total)
 67: 
 67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0
@@ -66402,7 +66420,7 @@
 67: Excluding 1 bonded neighbours molecule type 'Argon'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (7 ms)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms)
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -66455,7 +66473,7 @@
 67: Excluding 1 bonded neighbours molecule type 'Argon'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (6 ms)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms)
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -66518,7 +66536,7 @@
 67: Excluding 1 bonded neighbours molecule type 'Argon'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (6 ms)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms)
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -66581,7 +66599,7 @@
 67: Excluding 3 bonded neighbours molecule type 'Glycine'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (62 ms)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (48 ms)
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -66647,7 +66665,7 @@
 67: Excluding 3 bonded neighbours molecule type 'Glycine'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (48 ms)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (47 ms)
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -66731,8 +66749,8 @@
 67: Excluding 3 bonded neighbours molecule type 'Glycine'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (49 ms)
-67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (180 ms total)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (47 ms)
+67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (155 ms total)
 67: 
 67: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0
@@ -66785,7 +66803,7 @@
 67:                Core t (s)   Wall t (s)        (%)
 67:        Time:        0.001        0.001      192.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2108.348        0.011
+67: Performance:     2151.797        0.011
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -66801,18 +66819,18 @@
 67: trr version: GMX_trn_file (single precision)
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 23 % of the run time was spent in pair search,
+67: NOTE: 21 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      189.9
+67:        Time:        0.001        0.000      190.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:     5565.125        0.004
+67: Performance:     4786.786        0.005
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (5 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (6 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]:
@@ -66861,9 +66879,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      195.5
+67:        Time:        0.002        0.001      195.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1723.725        0.014
+67: Performance:     1629.787        0.015
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -66878,18 +66896,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 23 % of the run time was spent in pair search,
+67: NOTE: 21 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      191.3
+67:        Time:        0.001        0.000      191.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:     5269.969        0.005
+67: Performance:     4764.574        0.005
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (5 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (6 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]:
@@ -66934,9 +66952,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      193.3
+67:        Time:        0.001        0.001      192.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2056.273        0.012
+67: Performance:     2241.846        0.011
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744
 67: 
@@ -66952,18 +66970,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 27 % of the run time was spent in pair search,
+67: NOTE: 21 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
 67:        Time:        0.001        0.000      191.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     4607.774        0.005
+67: Performance:     4546.564        0.005
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (5 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (6 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]:
@@ -67008,9 +67026,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.6
+67:        Time:        0.001        0.001      192.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2154.807        0.011
+67: Performance:     2206.516        0.011
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 67: 
@@ -67026,18 +67044,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 23 % of the run time was spent in pair search,
+67: NOTE: 21 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      190.7
+67:        Time:        0.001        0.000      191.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:     5125.286        0.005
+67: Performance:     4667.116        0.005
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (7 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (6 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]:
@@ -67095,9 +67113,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      191.1
+67:        Time:        0.002        0.001      191.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1823.200        0.013
+67: Performance:     1836.243        0.013
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -67112,18 +67130,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 25 % of the run time was spent in pair search,
+67: NOTE: 22 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      190.6
+67:        Time:        0.001        0.000      190.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:     4928.475        0.005
+67: Performance:     4366.119        0.005
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (132 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (131 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]:
@@ -67181,9 +67199,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      195.0
+67:        Time:        0.002        0.001      194.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1309.928        0.018
+67: Performance:     1342.470        0.018
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -67198,18 +67216,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 25 % of the run time was spent in pair search,
+67: NOTE: 23 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      190.8
+67:        Time:        0.001        0.000      191.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     4992.377        0.005
+67: Performance:     4372.316        0.005
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (135 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (132 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]:
@@ -67263,9 +67281,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      191.9
+67:        Time:        0.002        0.001      192.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1879.376        0.013
+67: Performance:     1852.810        0.013
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832
 67: 
@@ -67281,18 +67299,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 44 % of the run time was spent in pair search,
+67: NOTE: 25 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.037        0.019      199.8
+67:        Time:        0.001        0.000      191.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:       78.909        0.304
+67: Performance:     4016.032        0.006
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (157 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (134 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]:
@@ -67346,9 +67364,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.034        0.017      199.5
+67:        Time:        0.002        0.001      192.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:       85.985        0.279
+67: Performance:     1645.018        0.015
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 67: 
@@ -67364,18 +67382,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 23 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      190.5
+67:        Time:        0.001        0.000      191.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     4628.545        0.005
+67: Performance:     4109.802        0.006
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (160 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (132 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]:
@@ -67458,9 +67476,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.003      196.2
+67:        Time:        0.003        0.002      195.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:      533.154        0.045
+67: Performance:      842.762        0.028
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -67477,18 +67495,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 21 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      192.0
+67:        Time:        0.001        0.001      193.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     3289.158        0.007
+67: Performance:     2508.385        0.010
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (15 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (13 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]:
@@ -67571,9 +67589,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.007        0.003      196.3
+67:        Time:        0.004        0.002      195.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:      436.767        0.055
+67: Performance:      791.647        0.030
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -67590,18 +67608,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 20 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      192.0
+67:        Time:        0.001        0.001      193.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:     3287.403        0.007
+67: Performance:     2544.648        0.009
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (15 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (13 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]:
@@ -67679,9 +67697,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.001      194.6
+67:        Time:        0.003        0.002      195.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1028.995        0.023
+67: Performance:      854.096        0.028
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865
 67: 
@@ -67699,18 +67717,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 23 % of the run time was spent in pair search,
+67: NOTE: 21 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
 67:        Time:        0.001        0.001      193.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2524.833        0.010
+67: Performance:     2382.287        0.010
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (72 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (71 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]:
@@ -67788,9 +67806,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.407        0.203      200.0
+67:        Time:        0.004        0.002      196.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:        7.222        3.323
+67: Performance:      672.040        0.036
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81
 67: 
@@ -67808,19 +67826,19 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 20 % of the run time was spent in pair search,
+67: NOTE: 19 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      191.2
+67:        Time:        0.001        0.001      193.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2795.188        0.009
+67: Performance:     2317.755        0.010
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (256 ms)
-67: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (972 ms total)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (35 ms)
+67: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (690 ms total)
 67: 
 67: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0
@@ -67887,9 +67905,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.008        0.004      196.9
+67:        Time:        0.003        0.002      194.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:      374.550        0.064
+67: Performance:      933.423        0.026
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -67904,18 +67922,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 18 % of the run time was spent in pair search,
+67: NOTE: 19 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      191.7
+67:        Time:        0.001        0.001      193.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2341.541        0.010
+67: Performance:     1900.245        0.013
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (16 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (13 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]:
@@ -67980,9 +67998,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      194.3
+67:        Time:        0.004        0.002      194.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      823.829        0.029
+67: Performance:      762.544        0.031
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -67997,18 +68015,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 16 % of the run time was spent in pair search,
+67: NOTE: 18 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.1
+67:        Time:        0.001        0.001      193.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1958.231        0.012
+67: Performance:     2011.294        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (14 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (13 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]:
@@ -68073,9 +68091,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      194.1
+67:        Time:        0.003        0.002      194.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:      938.400        0.026
+67: Performance:      931.588        0.026
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -68090,18 +68108,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 17 % of the run time was spent in pair search,
+67: NOTE: 21 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      191.4
+67:        Time:        0.001        0.001      193.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2153.301        0.011
+67: Performance:     1916.800        0.013
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (14 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (13 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]:
@@ -68166,9 +68184,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      194.0
+67:        Time:        0.003        0.002      194.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:      939.975        0.026
+67: Performance:      956.911        0.025
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -68187,14 +68205,14 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.6
+67:        Time:        0.001        0.001      193.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1957.608        0.012
+67: Performance:     2009.982        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (14 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (13 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]:
@@ -68259,9 +68277,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      194.3
+67:        Time:        0.003        0.002      194.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:      863.554        0.028
+67: Performance:      860.659        0.028
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -68276,18 +68294,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.3
+67:        Time:        0.001        0.001      193.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1870.815        0.013
+67: Performance:     2031.858        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (14 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (13 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]:
@@ -68351,13 +68369,10 @@
 67: 
 67: Writing final coordinates.
 67: 
-67: NOTE: 16 % of the run time was spent in pair search,
-67:       you might want to increase nstlist (this has no effect on accuracy)
-67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      194.8
+67:        Time:        0.003        0.002      193.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:      806.466        0.030
+67: Performance:      921.693        0.026
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -68372,13 +68387,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 17 % of the run time was spent in pair search,
+67: NOTE: 20 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.4
+67:        Time:        0.001        0.001      193.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1855.601        0.013
+67: Performance:     1934.860        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -68448,9 +68463,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      194.6
+67:        Time:        0.003        0.002      193.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:      921.693        0.026
+67: Performance:      951.002        0.025
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -68465,13 +68480,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 18 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      193.0
+67:        Time:        0.001        0.001      192.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2009.982        0.012
+67: Performance:     2041.284        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -68541,9 +68556,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      194.7
+67:        Time:        0.003        0.002      194.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:      831.389        0.029
+67: Performance:      920.316        0.026
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -68558,13 +68573,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 18 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      193.0
+67:        Time:        0.001        0.001      192.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1988.571        0.012
+67: Performance:     2041.960        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -68636,7 +68651,7 @@
 67:                Core t (s)   Wall t (s)        (%)
 67:        Time:        0.003        0.002      193.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:      947.346        0.025
+67: Performance:      941.123        0.026
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -68651,18 +68666,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 21 % of the run time was spent in pair search,
+67: NOTE: 19 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      191.9
+67:        Time:        0.001        0.001      193.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1843.937        0.013
+67: Performance:     1975.182        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (17 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (13 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]:
@@ -68727,9 +68742,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      195.1
+67:        Time:        0.003        0.002      193.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:      737.001        0.033
+67: Performance:      962.442        0.025
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -68744,18 +68759,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 13 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.8
+67:        Time:        0.001        0.001      193.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1249.107        0.019
+67: Performance:     2034.542        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (20 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (13 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]:
@@ -68820,9 +68835,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.007        0.004      196.7
+67:        Time:        0.003        0.002      194.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:      395.011        0.061
+67: Performance:      916.619        0.026
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -68837,18 +68852,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      190.9
+67:        Time:        0.001        0.001      193.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2366.728        0.010
+67: Performance:     2046.029        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (16 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (13 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]:
@@ -68913,9 +68928,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.003      197.4
+67:        Time:        0.004        0.002      197.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:      552.470        0.043
+67: Performance:      753.129        0.032
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -68930,18 +68945,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 18 % of the run time was spent in pair search,
+67: NOTE: 19 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      191.8
+67:        Time:        0.001        0.001      193.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2287.632        0.010
+67: Performance:     1986.007        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (14 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (13 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]:
@@ -69006,9 +69021,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      197.0
+67:        Time:        0.004        0.002      197.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:      734.716        0.033
+67: Performance:      702.222        0.034
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -69027,14 +69042,14 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      191.5
+67:        Time:        0.001        0.001      193.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2314.273        0.010
+67: Performance:     2053.531        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (14 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (13 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]:
@@ -69099,9 +69114,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      197.0
+67:        Time:        0.004        0.002      196.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:      771.328        0.031
+67: Performance:      742.777        0.032
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -69116,18 +69131,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 18 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.5
+67:        Time:        0.001        0.001      193.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2090.463        0.011
+67: Performance:     1977.719        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (14 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (13 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]:
@@ -69192,9 +69207,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      197.0
+67:        Time:        0.004        0.002      196.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:      722.650        0.033
+67: Performance:      742.419        0.032
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -69209,18 +69224,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 20 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.5
+67:        Time:        0.001        0.001      193.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1950.172        0.012
+67: Performance:     2072.878        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (14 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (13 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]:
@@ -69285,9 +69300,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      197.1
+67:        Time:        0.004        0.002      197.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:      728.289        0.033
+67: Performance:      733.753        0.033
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -69302,13 +69317,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 18 % of the run time was spent in pair search,
+67: NOTE: 20 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.4
+67:        Time:        0.001        0.001      192.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2094.016        0.011
+67: Performance:     1944.632        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -69380,7 +69395,7 @@
 67:                Core t (s)   Wall t (s)        (%)
 67:        Time:        0.004        0.002      197.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:      702.542        0.034
+67: Performance:      736.825        0.033
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -69395,18 +69410,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 18 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.6
+67:        Time:        0.001        0.001      193.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1901.418        0.013
+67: Performance:     2042.637        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (14 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (13 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]:
@@ -69471,9 +69486,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      197.0
+67:        Time:        0.004        0.002      196.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:      727.085        0.033
+67: Performance:      725.800        0.033
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -69488,13 +69503,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 18 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.6
+67:        Time:        0.001        0.001      193.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2022.519        0.012
+67: Performance:     2087.629        0.011
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -69564,9 +69579,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      197.3
+67:        Time:        0.004        0.002      197.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:      711.385        0.034
+67: Performance:      754.512        0.032
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -69585,9 +69600,9 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.7
+67:        Time:        0.001        0.001      193.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1968.870        0.012
+67: Performance:     2063.159        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -69657,9 +69672,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      197.2
+67:        Time:        0.004        0.002      197.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:      735.505        0.033
+67: Performance:      719.696        0.033
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -69674,13 +69689,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 18 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      193.1
+67:        Time:        0.001        0.001      193.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2072.181        0.012
+67: Performance:     2083.393        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -69750,9 +69765,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      197.0
+67:        Time:        0.004        0.002      196.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:      681.406        0.035
+67: Performance:      736.385        0.033
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -69767,13 +69782,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 18 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.5
+67:        Time:        0.001        0.001      192.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2034.542        0.012
+67: Performance:     1955.744        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -69845,7 +69860,7 @@
 67:                Core t (s)   Wall t (s)        (%)
 67:        Time:        0.004        0.002      196.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:      740.189        0.032
+67: Performance:      713.197        0.034
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -69864,9 +69879,9 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.8
+67:        Time:        0.001        0.001      193.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2054.901        0.012
+67: Performance:     2060.399        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -69931,9 +69946,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      194.8
+67:        Time:        0.003        0.002      194.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:      830.493        0.029
+67: Performance:      850.323        0.028
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 67: 
@@ -69949,13 +69964,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 18 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      191.9
+67:        Time:        0.001        0.001      192.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1984.727        0.012
+67: Performance:     1926.390        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -70022,7 +70037,7 @@
 67:                Core t (s)   Wall t (s)        (%)
 67:        Time:        0.003        0.002      194.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:      849.620        0.028
+67: Performance:      849.503        0.028
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 67: 
@@ -70042,9 +70057,9 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      190.6
+67:        Time:        0.002        0.001      192.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2295.303        0.010
+67: Performance:     1796.615        0.013
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -70109,9 +70124,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      194.0
+67:        Time:        0.003        0.002      194.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      912.545        0.026
+67: Performance:      818.684        0.029
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 67: 
@@ -70127,18 +70142,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 20 % of the run time was spent in pair search,
+67: NOTE: 16 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      191.1
+67:        Time:        0.002        0.001      192.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2059.022        0.012
+67: Performance:     1700.882        0.014
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (26 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (24 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]:
@@ -70198,9 +70213,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      194.6
+67:        Time:        0.003        0.002      194.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:      840.922        0.029
+67: Performance:      822.509        0.029
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 67: 
@@ -70216,18 +70231,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 21 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.7
+67:        Time:        0.002        0.001      191.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1919.786        0.013
+67: Performance:     1858.960        0.013
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (25 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (24 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]:
@@ -70287,9 +70302,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      194.7
+67:        Time:        0.003        0.002      194.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      837.948        0.029
+67: Performance:      836.810        0.029
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 67: 
@@ -70305,18 +70320,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 18 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      172.4
+67:        Time:        0.001        0.001      192.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1761.176        0.014
+67: Performance:     1916.203        0.013
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (25 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (24 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]:
@@ -70376,9 +70391,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      194.0
+67:        Time:        0.003        0.002      194.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:      900.540        0.027
+67: Performance:      832.400        0.029
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 67: 
@@ -70394,13 +70409,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      191.0
+67:        Time:        0.001        0.001      192.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2424.476        0.010
+67: Performance:     1936.685        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -70465,9 +70480,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.001      193.6
+67:        Time:        0.003        0.002      194.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:      991.565        0.024
+67: Performance:      859.218        0.028
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 67: 
@@ -70483,13 +70498,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 20 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.2
+67:        Time:        0.001        0.001      192.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1774.876        0.014
+67: Performance:     1913.822        0.013
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -70554,9 +70569,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      194.8
+67:        Time:        0.003        0.002      194.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:      807.206        0.030
+67: Performance:      859.338        0.028
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 67: 
@@ -70572,13 +70587,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 18 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.0
+67:        Time:        0.002        0.001      192.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1924.584        0.012
+67: Performance:     1884.550        0.013
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -70643,9 +70658,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      194.6
+67:        Time:        0.003        0.002      194.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      833.752        0.029
+67: Performance:      843.224        0.028
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 67: 
@@ -70661,13 +70676,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      191.4
+67:        Time:        0.001        0.001      192.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1984.088        0.012
+67: Performance:     1925.186        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -70732,9 +70747,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      194.7
+67:        Time:        0.003        0.002      194.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      844.380        0.028
+67: Performance:      832.513        0.029
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 67: 
@@ -70750,13 +70765,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 21 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.7
+67:        Time:        0.002        0.001      192.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1817.284        0.013
+67: Performance:     1704.647        0.014
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -70821,9 +70836,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      194.8
+67:        Time:        0.003        0.002      194.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      844.959        0.028
+67: Performance:      824.822        0.029
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 67: 
@@ -70839,24 +70854,24 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.5
+67:        Time:        0.002        0.001      192.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1840.632        0.013
+67: Performance:     1853.925        0.013
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
 67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (24 ms)
-67: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (600 ms total)
+67: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (569 ms total)
 67: 
 67: [----------] Global test environment tear-down
-67: [==========] 58 tests from 5 test suites ran. (2349 ms total)
+67: [==========] 58 tests from 5 test suites ran. (1890 ms total)
 67: [  PASSED  ] 58 tests.
-67/85 Test #67: MdrunNonIntegratorTests ...................   Passed    2.38 sec
+67/85 Test #67: MdrunNonIntegratorTests ...................   Passed    1.92 sec
 test 68
       Start 68: MdrunTpiTests
 
@@ -70893,7 +70908,7 @@
 68: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] Simple/TpiTest.ReproducesOutput/0 (174 ms)
+68: [       OK ] Simple/TpiTest.ReproducesOutput/0 (186 ms)
 68: [ RUN      ] Simple/TpiTest.ReproducesOutput/1
 68: Generating 1-4 interactions: fudge = 0.5
 68: Number of degrees of freedom in T-Coupling group System is 1308.00
@@ -70921,13 +70936,13 @@
 68: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] Simple/TpiTest.ReproducesOutput/1 (133 ms)
-68: [----------] 2 tests from Simple/TpiTest (307 ms total)
+68: [       OK ] Simple/TpiTest.ReproducesOutput/1 (134 ms)
+68: [----------] 2 tests from Simple/TpiTest (320 ms total)
 68: 
 68: [----------] Global test environment tear-down
-68: [==========] 2 tests from 1 test suite ran. (322 ms total)
+68: [==========] 2 tests from 1 test suite ran. (335 ms total)
 68: [  PASSED  ] 2 tests.
-68/85 Test #68: MdrunTpiTests .............................   Passed    0.34 sec
+68/85 Test #68: MdrunTpiTests .............................   Passed    0.36 sec
 test 69
       Start 69: MdrunMpiTests
 
@@ -70974,16 +70989,16 @@
 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 69: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 69: 
-69: NOTE: 15 % of the run time was spent in domain decomposition,
-69:       9 % of the run time was spent in pair search,
+69: NOTE: 13 % of the run time was spent in domain decomposition,
+69:       7 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.000      377.3
+69:        Time:        0.002        0.001      378.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:      314.028        0.076
+69: Performance:      140.788        0.170
 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file
-69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -68182401
+69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 1290792573
 69: 
 69: Generated 10 of the 10 non-bonded parameter combinations
 69: 
@@ -70992,7 +71007,7 @@
 69: Excluding 2 bonded neighbours molecule type 'SOL'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MimicTest.OneQuantumMol (6 ms)
+69: [       OK ] MimicTest.OneQuantumMol (11 ms)
 69: [ RUN      ] MimicTest.AllQuantumMol
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]:
@@ -71031,15 +71046,15 @@
 69: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 69: 
 69: NOTE: 19 % of the run time was spent in domain decomposition,
-69:       11 % of the run time was spent in pair search,
+69:       8 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.000      371.2
+69:        Time:        0.002        0.000      374.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:      378.473        0.063
+69: Performance:      188.940        0.127
 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file
-69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 999143349
+69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 1028650111
 69: 
 69: Generated 10 of the 10 non-bonded parameter combinations
 69: 
@@ -71048,7 +71063,7 @@
 69: Excluding 2 bonded neighbours molecule type 'SOL'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MimicTest.AllQuantumMol (4 ms)
+69: [       OK ] MimicTest.AllQuantumMol (9 ms)
 69: [ RUN      ] MimicTest.TwoQuantumMol
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]:
@@ -71086,16 +71101,16 @@
 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 69: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 69: 
-69: NOTE: 20 % of the run time was spent in domain decomposition,
-69:       10 % of the run time was spent in pair search,
+69: NOTE: 21 % of the run time was spent in domain decomposition,
+69:       7 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.000      370.8
+69:        Time:        0.002        0.000      374.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:      419.673        0.057
+69: Performance:      173.557        0.138
 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file
-69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1110606149
+69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -609222722
 69: 
 69: Generated 10 of the 10 non-bonded parameter combinations
 69: 
@@ -71104,7 +71119,7 @@
 69: Excluding 2 bonded neighbours molecule type 'SOL'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MimicTest.TwoQuantumMol (4 ms)
+69: [       OK ] MimicTest.TwoQuantumMol (10 ms)
 69: [ RUN      ] MimicTest.BondCuts
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]:
@@ -71142,16 +71157,16 @@
 69: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms.
 69: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 69: 
-69: NOTE: 15 % of the run time was spent in domain decomposition,
+69: NOTE: 19 % of the run time was spent in domain decomposition,
 69:       9 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.001        0.000      381.0
+69:        Time:        0.002        0.001      381.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:      245.603        0.098
+69: Performance:      158.768        0.151
 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file
-69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1546657921
+69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 794189535
 69: 
 69: Generated 2211 of the 2211 non-bonded parameter combinations
 69: 
@@ -71168,8 +71183,8 @@
 69: Note that mdrun will redetermine rlist based on the actual pair-list setup
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MimicTest.BondCuts (10 ms)
-69: [----------] 4 tests from MimicTest (25 ms total)
+69: [       OK ] MimicTest.BondCuts (23 ms)
+69: [----------] 4 tests from MimicTest (55 ms total)
 69: 
 69: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest
 69: Generating 1-4 interactions: fudge = 0.5
@@ -71212,7 +71227,7 @@
 69: 
 69: 
 69: There was 1 NOTE
-69: Setting the LD random seed to 1807654218
+69: Setting the LD random seed to 2146435071
 69: 
 69: Generated 3 of the 3 non-bonded parameter combinations
 69: 
@@ -71221,7 +71236,7 @@
 69: Excluding 2 bonded neighbours molecule type 'SOL'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: Setting the LD random seed to -890512305
+69: Setting the LD random seed to 1331682509
 69: 
 69: Generated 3 of the 3 non-bonded parameter combinations
 69: 
@@ -71238,7 +71253,7 @@
 69: Note that mdrun will redetermine rlist based on the actual pair-list setup
 69: 
 69: This run will generate roughly 0 Mb of data
-69: Setting the LD random seed to -4203889
+69: Setting the LD random seed to 503250558
 69: 
 69: Generated 3 of the 3 non-bonded parameter combinations
 69: 
@@ -71253,7 +71268,7 @@
 69: Estimate for the relative computational load of the PME mesh part: 1.00
 69: 
 69: This run will generate roughly 0 Mb of data
-69: Setting the LD random seed to -167816201
+69: Setting the LD random seed to -536889345
 69: 
 69: Generated 3 of the 3 non-bonded parameter combinations
 69: 
@@ -71295,9 +71310,9 @@
 69: 
 69: Dynamic load balancing report:
 69:  DLB was turned on during the run due to measured imbalance.
-69:  Average load imbalance: 4.9%.
-69:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-69:  Part of the total run time spent waiting due to load imbalance: 2.7%.
+69:  Average load imbalance: 7.6%.
+69:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+69:  Part of the total run time spent waiting due to load imbalance: 4.0%.
 69:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 69: 
 69: 
@@ -71305,10 +71320,10 @@
 69:       you might want to increase some nst* mdp options
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.009        0.002      393.4
+69:        Time:        0.009        0.002      393.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:      793.509        0.030
-69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms)
+69: Performance:      762.349        0.031
+69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (5 ms)
 69: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1
 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
 69: Test configuration is invalid:
@@ -71339,14 +71354,14 @@
 69: 
 69: Writing final coordinates.
 69: 
-69: NOTE: 6 % of the run time was spent communicating energies,
+69: NOTE: 16 % of the run time was spent communicating energies,
 69:       you might want to increase some nst* mdp options
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.042        0.011      398.5
+69:        Time:        0.005        0.001      385.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:      170.532        0.141
-69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (14 ms)
+69: Performance:     1436.554        0.017
+69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (5 ms)
 69: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1
 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
 69: Test configuration is invalid:
@@ -71378,23 +71393,17 @@
 69: 
 69: 
 69: Dynamic load balancing report:
-69:  DLB was turned on during the run due to measured imbalance.
-69:  Average load imbalance: 14.4%.
-69:  The balanceable part of the MD step is 35%, load imbalance is computed from this.
-69:  Part of the total run time spent waiting due to load imbalance: 5.0%.
-69:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+69:  DLB was off during the run due to low measured imbalance.
+69:  Average load imbalance: 4.1%.
+69:  The balanceable part of the MD step is 6%, load imbalance is computed from this.
+69:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 69: 
-69: NOTE: 5.0 % of the available CPU time was lost due to load imbalance
-69:       in the domain decomposition.
-69:       You can consider manually changing the decomposition (option -dd);
-69:       e.g. by using fewer domains along the box dimension in which there is
-69:       considerable inhomogeneity in the simulated system.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.931        0.233      399.9
+69:        Time:        0.034        0.009      398.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:        7.795        3.079
-69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (10195 ms)
+69: Performance:      211.669        0.113
+69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9722 ms)
 69: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
@@ -71412,10 +71421,10 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.469        0.117      399.8
+69:        Time:        0.045        0.011      397.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:       15.482        1.550
-69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (6289 ms)
+69: Performance:      158.989        0.151
+69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5127 ms)
 69: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2
 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
 69: Test configuration is invalid:
@@ -71440,10 +71449,10 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.751        0.188      399.0
+69:        Time:        0.033        0.008      397.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:        9.641        2.489
-69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (203 ms)
+69: Performance:      220.625        0.109
+69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (36 ms)
 69: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 10 to 100, rlist from 1 to 1
@@ -71462,17 +71471,17 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.466        0.117      399.8
+69:        Time:        0.046        0.012      397.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       15.574        1.541
-69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (133 ms)
+69: Performance:      157.743        0.152
+69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (23 ms)
 69: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
 69: Test configuration is invalid:
 69:   Cannot use two separate PME ranks when there are only two ranks total
 69: 
 69: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms)
-69: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (16841 ms total)
+69: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (14921 ms total)
 69: 
 69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0
@@ -71536,7 +71545,7 @@
 69: Excluding 2 bonded neighbours molecule type 'SOL'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (184 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (146 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -71601,7 +71610,7 @@
 69: Excluding 2 bonded neighbours molecule type 'SOL'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (198 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (137 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -71666,7 +71675,7 @@
 69: turning H bonds into constraints...
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (113 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (52 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -71738,7 +71747,7 @@
 69: turning H bonds into constraints...
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (104 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (49 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -71819,7 +71828,7 @@
 69: Converted   15      Constraints with virtual sites to connections, 7 left
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -71907,8 +71916,8 @@
 69: Converted   15      Constraints with virtual sites to connections, 7 left
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (159 ms)
-69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (769 ms total)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms)
+69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (408 ms total)
 69: 
 69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0
@@ -71960,7 +71969,7 @@
 69: Excluding 1 bonded neighbours molecule type 'Argon'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (9 ms)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -72013,7 +72022,7 @@
 69: Excluding 1 bonded neighbours molecule type 'Argon'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (8 ms)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -72111,7 +72120,7 @@
 69: Excluding 3 bonded neighbours molecule type 'Glycine'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (73 ms)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (49 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -72177,7 +72186,7 @@
 69: Excluding 3 bonded neighbours molecule type 'Glycine'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (76 ms)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (49 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -72222,11 +72231,11 @@
 69: Excluding 3 bonded neighbours molecule type 'Glycine'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (47 ms)
-69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (216 ms total)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (46 ms)
+69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (157 ms total)
 69: 
 69: [----------] Global test environment tear-down
-69: [==========] 28 tests from 4 test suites ran. (17890 ms total)
+69: [==========] 28 tests from 4 test suites ran. (15598 ms total)
 69: [  PASSED  ] 22 tests.
 69: [  SKIPPED ] 6 tests, listed below:
 69: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1
@@ -72235,7 +72244,7 @@
 69: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
 69: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2
 69: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
-69/85 Test #69: MdrunMpiTests .............................   Passed   17.90 sec
+69/85 Test #69: MdrunMpiTests .............................   Passed   15.62 sec
 test 70
       Start 70: MdrunMultiSimTests
 
@@ -72252,12 +72261,12 @@
 70: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total)
 70: 
 70: [----------] Global test environment tear-down
-70: [==========] 2 tests from 1 test suite ran. (7 ms total)
+70: [==========] 2 tests from 1 test suite ran. (15 ms total)
 70: [  PASSED  ] 2 tests.
 70: 
 70:   YOU HAVE 4 DISABLED TESTS
 70: 
-70/85 Test #70: MdrunMultiSimTests ........................   Passed    0.02 sec
+70/85 Test #70: MdrunMultiSimTests ........................   Passed    0.04 sec
 test 71
       Start 71: MdrunMultiSimReplexTests
 
@@ -72272,7 +72281,7 @@
 71: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total)
 71: 
 71: [----------] Global test environment tear-down
-71: [==========] 1 test from 1 test suite ran. (7 ms total)
+71: [==========] 1 test from 1 test suite ran. (8 ms total)
 71: [  PASSED  ] 1 test.
 71: 
 71:   YOU HAVE 4 DISABLED TESTS
@@ -72337,7 +72346,7 @@
 73: 
 73: 
 73: There were 3 NOTEs
-73: Setting the LD random seed to -544883000
+73: Setting the LD random seed to 2147350515
 73: 
 73: Generated 8 of the 10 non-bonded parameter combinations
 73: 
@@ -72360,7 +72369,7 @@
 73: Estimate for the relative computational load of the PME mesh part: 1.00
 73: 
 73: This run will generate roughly 0 Mb of data
-73: Setting the LD random seed to -537395209
+73: Setting the LD random seed to -617152529
 73: 
 73: Generated 8 of the 10 non-bonded parameter combinations
 73: 
@@ -72402,11 +72411,11 @@
 73: Writing final coordinates.
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.017        0.009      199.2
+73:        Time:        0.015        0.008      199.0
 73:                  (ns/day)    (hour/ns)
-73: Performance:      212.913        0.113
+73: Performance:      233.104        0.103
 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
-73: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (10369 ms)
+73: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9720 ms)
 73: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
 73: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 73: Can not increase nstlist because an NVE ensemble is used
@@ -72424,11 +72433,11 @@
 73: Writing final coordinates.
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.012        0.006      198.8
+73:        Time:        0.019        0.010      199.2
 73:                  (ns/day)    (hour/ns)
-73: Performance:      291.320        0.082
+73: Performance:      188.964        0.127
 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file
-73: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (9 ms)
+73: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (13 ms)
 73: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 73: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 73: Test is being skipped because:
@@ -72467,16 +72476,12 @@
 73: starting mdrun 'spc-and-methanol'
 73: 0 steps,      0.0 ps.
 73: 
-73: NOTE: 16 % of the run time was spent in domain decomposition,
-73:       6 % of the run time was spent in pair search,
-73:       you might want to increase nstlist (this has no effect on accuracy)
-73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.030        0.015      199.2
+73:        Time:        0.005        0.003      195.7
 73:                  (ns/day)    (hour/ns)
-73: Performance:        5.711        4.202
+73: Performance:       31.243        0.768
 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
-73: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (30786 ms)
+73: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (30766 ms)
 73: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 73: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 73: Test is being skipped because:
@@ -72573,11 +72578,11 @@
 73: Writing final coordinates.
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.385        0.193      200.0
+73:        Time:        0.028        0.014      199.5
 73:                  (ns/day)    (hour/ns)
-73: Performance:        9.417        2.549
+73: Performance:      127.158        0.189
 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file
-73: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (205 ms)
+73: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (19 ms)
 73: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 73: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 73: Test is being skipped because:
@@ -72594,10 +72599,10 @@
 73:     Non-GPU build of GROMACS.
 73: 
 73: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms)
-73: [----------] 19 tests from ReproducesEnergies/PmeTest (41371 ms total)
+73: [----------] 19 tests from ReproducesEnergies/PmeTest (40521 ms total)
 73: 
 73: [----------] Global test environment tear-down
-73: [==========] 19 tests from 1 test suite ran. (41387 ms total)
+73: [==========] 19 tests from 1 test suite ran. (40549 ms total)
 73: [  PASSED  ] 4 tests.
 73: [  SKIPPED ] 15 tests, listed below:
 73: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
@@ -72615,7 +72620,7 @@
 73: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
 73: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 73: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu
-73/85 Test #73: MdrunMpi1RankPmeTests .....................   Passed   41.40 sec
+73/85 Test #73: MdrunMpi1RankPmeTests .....................   Passed   40.57 sec
 test 74
       Start 74: MdrunMpi2RankPmeTests
 
@@ -72662,7 +72667,7 @@
 74: 
 74: 
 74: There were 3 NOTEs
-74: Setting the LD random seed to -102107147
+74: Setting the LD random seed to 1836835765
 74: 
 74: Generated 8 of the 10 non-bonded parameter combinations
 74: 
@@ -72685,7 +72690,7 @@
 74: Estimate for the relative computational load of the PME mesh part: 1.00
 74: 
 74: This run will generate roughly 0 Mb of data
-74: Setting the LD random seed to -1948279585
+74: Setting the LD random seed to -1074921475
 74: 
 74: Generated 8 of the 10 non-bonded parameter combinations
 74: 
@@ -72729,20 +72734,20 @@
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 14.4%.
+74:  Average load imbalance: 16.9%.
 74:  The balanceable part of the MD step is 8%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+74:  Part of the total run time spent waiting due to load imbalance: 1.4%.
 74: 
 74: 
-74: NOTE: 7 % of the run time was spent communicating energies,
+74: NOTE: 8 % of the run time was spent communicating energies,
 74:       you might want to increase some nst* mdp options
 74: 
 74:                Core t (s)   Wall t (s)        (%)
-74:        Time:        0.043        0.011      398.4
+74:        Time:        0.044        0.011      398.3
 74:                  (ns/day)    (hour/ns)
-74: Performance:      168.694        0.142
+74: Performance:      165.101        0.145
 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
-74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9999 ms)
+74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9875 ms)
 74: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Can not increase nstlist because an NVE ensemble is used
@@ -72762,17 +72767,17 @@
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 12.8%.
+74:  Average load imbalance: 15.5%.
 74:  The balanceable part of the MD step is 8%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+74:  Part of the total run time spent waiting due to load imbalance: 1.2%.
 74: 
 74: 
 74:                Core t (s)   Wall t (s)        (%)
-74:        Time:        0.039        0.010      398.4
+74:        Time:        0.040        0.010      398.2
 74:                  (ns/day)    (hour/ns)
-74: Performance:      183.216        0.131
+74: Performance:      181.663        0.132
 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file
-74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (19 ms)
+74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (20 ms)
 74: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 74: Test is being skipped because:
@@ -72814,16 +72819,12 @@
 74: starting mdrun 'spc-and-methanol'
 74: 0 steps,      0.0 ps.
 74: 
-74: NOTE: 10 % of the run time was spent in domain decomposition,
-74:       1 % of the run time was spent in pair search,
-74:       you might want to increase nstlist (this has no effect on accuracy)
-74: 
 74:                Core t (s)   Wall t (s)        (%)
-74:        Time:        0.337        0.084      399.6
+74:        Time:        0.007        0.002      381.8
 74:                  (ns/day)    (hour/ns)
-74: Performance:        1.026       23.399
+74: Performance:       46.972        0.511
 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
-74: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (33199 ms)
+74: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (31041 ms)
 74: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 74: Test is being skipped because:
@@ -72859,11 +72860,11 @@
 74: Writing final coordinates.
 74: 
 74:                Core t (s)   Wall t (s)        (%)
-74:        Time:        0.061        0.015      398.4
+74:        Time:        0.054        0.014      398.1
 74:                  (ns/day)    (hour/ns)
-74: Performance:      118.171        0.203
+74: Performance:      134.285        0.179
 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file
-74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (5207 ms)
+74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (5242 ms)
 74: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto
 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Can not increase nstlist because an NVE ensemble is used
@@ -72881,11 +72882,11 @@
 74: Writing final coordinates.
 74: 
 74:                Core t (s)   Wall t (s)        (%)
-74:        Time:        0.058        0.015      397.2
+74:        Time:        0.055        0.014      397.1
 74:                  (ns/day)    (hour/ns)
-74: Performance:      123.796        0.194
+74: Performance:      131.879        0.182
 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file
-74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (21 ms)
+74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (19 ms)
 74: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu
 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 74: Test is being skipped because:
@@ -72924,16 +72925,12 @@
 74: starting mdrun 'spc-and-methanol'
 74: 0 steps,      0.0 ps.
 74: 
-74: NOTE: 11 % of the run time was spent in domain decomposition,
-74:       4 % of the run time was spent in pair search,
-74:       you might want to increase nstlist (this has no effect on accuracy)
-74: 
 74:                Core t (s)   Wall t (s)        (%)
-74:        Time:        0.046        0.012      397.8
+74:        Time:        0.013        0.003      391.8
 74:                  (ns/day)    (hour/ns)
-74: Performance:        7.421        3.234
+74: Performance:       26.978        0.890
 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file
-74: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (24428 ms)
+74: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (19819 ms)
 74: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu
 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 74: Test is being skipped because:
@@ -72968,19 +72965,18 @@
 74: 
 74: 
 74: Dynamic load balancing report:
-74:  DLB was turned on during the run due to measured imbalance.
-74:  Average load imbalance: 9.4%.
-74:  The balanceable part of the MD step is 33%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 3.1%.
-74:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+74:  DLB was off during the run due to low measured imbalance.
+74:  Average load imbalance: 17.2%.
+74:  The balanceable part of the MD step is 8%, load imbalance is computed from this.
+74:  Part of the total run time spent waiting due to load imbalance: 1.4%.
 74: 
 74: 
 74:                Core t (s)   Wall t (s)        (%)
-74:        Time:        0.986        0.247      399.9
+74:        Time:        0.039        0.010      398.4
 74:                  (ns/day)    (hour/ns)
-74: Performance:        7.356        3.263
+74: Performance:      183.152        0.131
 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file
-74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (262 ms)
+74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (19 ms)
 74: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 74: Test is being skipped because:
@@ -72999,10 +72995,10 @@
 74:     Non-GPU build of GROMACS.
 74: 
 74: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms)
-74: [----------] 19 tests from ReproducesEnergies/PmeTest (73139 ms total)
+74: [----------] 19 tests from ReproducesEnergies/PmeTest (66039 ms total)
 74: 
 74: [----------] Global test environment tear-down
-74: [==========] 19 tests from 1 test suite ran. (73154 ms total)
+74: [==========] 19 tests from 1 test suite ran. (66066 ms total)
 74: [  PASSED  ] 7 tests.
 74: [  SKIPPED ] 12 tests, listed below:
 74: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
@@ -73017,7 +73013,7 @@
 74: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
 74: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 74: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu
-74/85 Test #74: MdrunMpi2RankPmeTests .....................   Passed   73.17 sec
+74/85 Test #74: MdrunMpi2RankPmeTests .....................   Passed   66.09 sec
 test 75
       Start 75: MdrunCoordinationBasicTests1Rank
 
@@ -73072,9 +73068,9 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.002        0.002       98.0
+75:        Time:        0.003        0.003       98.2
 75:                  (ns/day)    (hour/ns)
-75: Performance:      941.699        0.025
+75: Performance:      474.220        0.051
 75: 
 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 75:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -73121,7 +73117,7 @@
 75:                Core t (s)   Wall t (s)        (%)
 75:        Time:        0.001        0.001       96.2
 75:                  (ns/day)    (hour/ns)
-75: Performance:     2399.920        0.010
+75: Performance:     1316.929        0.018
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 75: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -73181,9 +73177,9 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.001        0.001       95.4
+75:        Time:        0.001        0.001       95.6
 75:                  (ns/day)    (hour/ns)
-75: Performance:     2780.051        0.009
+75: Performance:     1668.633        0.014
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 75: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -73241,7 +73237,7 @@
 75:                Core t (s)   Wall t (s)        (%)
 75:        Time:        0.001        0.001       95.5
 75:                  (ns/day)    (hour/ns)
-75: Performance:     2615.963        0.009
+75: Performance:     1716.999        0.014
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 75: 
@@ -73297,9 +73293,9 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.001        0.001       95.6
+75:        Time:        0.001        0.001       97.1
 75:                  (ns/day)    (hour/ns)
-75: Performance:     2639.500        0.009
+75: Performance:     1095.217        0.022
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 75: 
@@ -73355,16 +73351,16 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.001        0.001       95.6
+75:        Time:        0.001        0.001       95.7
 75:                  (ns/day)    (hour/ns)
-75: Performance:     2712.723        0.009
+75: Performance:     1788.271        0.013
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-75: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (46 ms)
-75: [----------] 1 test from BasicPropagators/PeriodicActionsTest (46 ms total)
+75: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (50 ms)
+75: [----------] 1 test from BasicPropagators/PeriodicActionsTest (50 ms total)
 75: 
 75: [----------] Global test environment tear-down
-75: [==========] 1 test from 1 test suite ran. (61 ms total)
+75: [==========] 1 test from 1 test suite ran. (65 ms total)
 75: [  PASSED  ] 1 test.
 75/85 Test #75: MdrunCoordinationBasicTests1Rank ..........   Passed    0.09 sec
 test 76
@@ -73425,19 +73421,20 @@
 76: 
 76: 
 76: Dynamic load balancing report:
-76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 1.0%.
-76:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+76:  DLB was turned on during the run due to measured imbalance.
+76:  Average load imbalance: 8.8%.
+76:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 4.5%.
+76:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 76: 
 76: 
-76: NOTE: 36 % of the run time was spent communicating energies,
+76: NOTE: 33 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.003        0.002      195.2
+76:        Time:        0.004        0.002      196.1
 76:                  (ns/day)    (hour/ns)
-76: Performance:      837.435        0.029
+76: Performance:      704.470        0.034
 76: 
 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 76:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -73486,19 +73483,20 @@
 76: 
 76: 
 76: Dynamic load balancing report:
-76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 1.4%.
-76:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+76:  DLB was turned on during the run due to measured imbalance.
+76:  Average load imbalance: 8.6%.
+76:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 4.4%.
+76:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 76: 
 76: 
-76: NOTE: 28 % of the run time was spent communicating energies,
+76: NOTE: 32 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.002        0.001      191.2
+76:        Time:        0.003        0.001      194.2
 76:                  (ns/day)    (hour/ns)
-76: Performance:     1730.990        0.014
+76: Performance:     1041.080        0.023
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -73562,19 +73560,25 @@
 76: 
 76: 
 76: Dynamic load balancing report:
-76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 1.8%.
-76:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+76:  DLB was turned on during the run due to measured imbalance.
+76:  Average load imbalance: 10.1%.
+76:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 5.0%.
+76:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 76: 
+76: NOTE: 5.0 % of the available CPU time was lost due to load imbalance
+76:       in the domain decomposition.
+76:       You can consider manually changing the decomposition (option -dd);
+76:       e.g. by using fewer domains along the box dimension in which there is
+76:       considerable inhomogeneity in the simulated system.
 76: 
-76: NOTE: 29 % of the run time was spent communicating energies,
+76: NOTE: 26 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.001        0.001      189.1
+76:        Time:        0.002        0.001      192.8
 76:                  (ns/day)    (hour/ns)
-76: Performance:     2024.846        0.012
+76: Performance:     1441.075        0.017
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -73634,19 +73638,25 @@
 76: 
 76: 
 76: Dynamic load balancing report:
-76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 1.9%.
-76:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+76:  DLB was turned on during the run due to measured imbalance.
+76:  Average load imbalance: 10.3%.
+76:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 5.1%.
+76:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 76: 
+76: NOTE: 5.1 % of the available CPU time was lost due to load imbalance
+76:       in the domain decomposition.
+76:       You can consider manually changing the decomposition (option -dd);
+76:       e.g. by using fewer domains along the box dimension in which there is
+76:       considerable inhomogeneity in the simulated system.
 76: 
-76: NOTE: 31 % of the run time was spent communicating energies,
+76: NOTE: 26 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.002        0.001      189.2
+76:        Time:        0.002        0.001      193.3
 76:                  (ns/day)    (hour/ns)
-76: Performance:     1773.343        0.014
+76: Performance:     1384.714        0.017
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 76: 
@@ -73706,19 +73716,20 @@
 76: 
 76: 
 76: Dynamic load balancing report:
-76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 1.6%.
-76:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+76:  DLB was turned on during the run due to measured imbalance.
+76:  Average load imbalance: 10.2%.
+76:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 5.0%.
+76:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 76: 
 76: 
-76: NOTE: 31 % of the run time was spent communicating energies,
+76: NOTE: 27 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.001        0.001      189.7
+76:        Time:        0.002        0.001      192.8
 76:                  (ns/day)    (hour/ns)
-76: Performance:     1931.221        0.012
+76: Performance:     1310.904        0.018
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 76: 
@@ -73778,28 +73789,33 @@
 76: 
 76: 
 76: Dynamic load balancing report:
-76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 2.1%.
-76:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+76:  DLB was turned on during the run due to measured imbalance.
+76:  Average load imbalance: 10.3%.
+76:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 4.9%.
+76:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 76: 
 76: 
-76: NOTE: 31 % of the run time was spent communicating energies,
+76: NOTE: 10 % of the run time was spent in domain decomposition,
+76:       4 % of the run time was spent in pair search,
+76:       you might want to increase nstlist (this has no effect on accuracy)
+76: 
+76: NOTE: 25 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.001        0.001      189.5
+76:        Time:        0.002        0.001      192.9
 76:                  (ns/day)    (hour/ns)
-76: Performance:     1923.082        0.012
+76: Performance:     1365.077        0.018
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-76: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (426 ms)
-76: [----------] 1 test from BasicPropagators/PeriodicActionsTest (426 ms total)
+76: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (34 ms)
+76: [----------] 1 test from BasicPropagators/PeriodicActionsTest (34 ms total)
 76: 
 76: [----------] Global test environment tear-down
-76: [==========] 1 test from 1 test suite ran. (438 ms total)
+76: [==========] 1 test from 1 test suite ran. (41 ms total)
 76: [  PASSED  ] 1 test.
-76/85 Test #76: MdrunCoordinationBasicTests2Ranks .........   Passed    0.46 sec
+76/85 Test #76: MdrunCoordinationBasicTests2Ranks .........   Passed    0.05 sec
 test 77
       Start 77: MdrunCoordinationCouplingTests1Rank
 
@@ -73854,9 +73870,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       98.0
+77:        Time:        0.003        0.003       98.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:      980.362        0.024
+77: Performance:      428.414        0.056
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -73901,9 +73917,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.1
+77:        Time:        0.002        0.002       96.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2450.515        0.010
+77: Performance:      886.672        0.027
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -73958,9 +73974,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.000        0.001       95.5
+77:        Time:        0.002        0.002       93.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2912.810        0.008
+77: Performance:      874.960        0.027
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -74016,9 +74032,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.4
+77:        Time:        0.001        0.001       97.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2724.721        0.009
+77: Performance:      983.492        0.024
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 77: 
@@ -74074,9 +74090,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.8
+77:        Time:        0.001        0.001       96.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1562.017        0.015
+77: Performance:     1242.556        0.019
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 77: 
@@ -74132,12 +74148,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.4
+77:        Time:        0.001        0.001       95.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1665.025        0.014
+77: Performance:     1596.836        0.015
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (28 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (57 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -74191,9 +74207,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.3
+77:        Time:        0.001        0.001       96.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1308.537        0.018
+77: Performance:     1591.473        0.015
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -74248,7 +74264,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       95.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2307.338        0.010
+77: Performance:     1950.172        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -74303,9 +74319,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.000        0.001       94.8
+77:        Time:        0.001        0.001       96.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2815.628        0.009
+77: Performance:     1556.098        0.015
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -74361,9 +74377,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.0
+77:        Time:        0.001        0.001       87.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2609.315        0.009
+77: Performance:     1476.299        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 77: 
@@ -74419,9 +74435,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.6
+77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2628.240        0.009
+77: Performance:     1950.172        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 77: 
@@ -74477,12 +74493,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.9
+77:        Time:        0.001        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2564.777        0.009
+77: Performance:     2317.755        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (37 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -74528,9 +74544,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.1
+77:        Time:        0.001        0.001       96.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1988.571        0.012
+77: Performance:     1337.515        0.018
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -74575,9 +74591,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.3
+77:        Time:        0.001        0.001       86.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2316.884        0.010
+77: Performance:     1746.695        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -74624,9 +74640,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.8
+77:        Time:        0.001        0.001       55.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2777.545        0.009
+77: Performance:     1113.025        0.022
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -74674,9 +74690,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.8
+77:        Time:        0.001        0.001       96.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2593.934        0.009
+77: Performance:     1662.778        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 77: 
@@ -74724,9 +74740,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.9
+77:        Time:        0.001        0.001       96.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2610.421        0.009
+77: Performance:     1501.119        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 77: 
@@ -74774,12 +74790,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.9
+77:        Time:        0.001        0.001       95.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2604.902        0.009
+77: Performance:     1723.243        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (27 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (34 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -74825,9 +74841,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.3
+77:        Time:        0.001        0.001       96.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2029.850        0.012
+77: Performance:     1280.789        0.019
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -74872,9 +74888,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.5
+77:        Time:        0.001        0.001       84.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2369.459        0.010
+77: Performance:     1428.709        0.017
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -74921,9 +74937,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.000        0.001       95.0
+77:        Time:        0.001        0.001       96.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2801.543        0.009
+77: Performance:     1886.859        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -74971,9 +74987,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.8
+77:        Time:        0.001        0.001       94.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2604.902        0.009
+77: Performance:     2387.827        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 77: 
@@ -75021,9 +75037,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.0
+77:        Time:        0.001        0.001       88.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2053.531        0.012
+77: Performance:     2012.608        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 77: 
@@ -75071,12 +75087,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.1
+77:        Time:        0.001        0.001       94.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2457.357        0.010
+77: Performance:     2286.783        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (26 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (30 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -75118,9 +75134,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.4
+77:        Time:        0.001        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1999.544        0.012
+77: Performance:     1800.290        0.013
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -75163,7 +75179,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       95.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2458.337        0.010
+77: Performance:     1954.503        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -75214,9 +75230,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.000        0.001       95.0
+77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2878.782        0.008
+77: Performance:     2584.142        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -75268,9 +75284,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.7
+77:        Time:        0.001        0.001       89.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2680.850        0.009
+77: Performance:     2024.513        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 77: 
@@ -75322,9 +75338,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.8
+77:        Time:        0.001        0.001       88.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2644.032        0.009
+77: Performance:     2061.089        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 77: 
@@ -75376,12 +75392,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.1
+77:        Time:        0.001        0.001       90.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2475.128        0.010
+77: Performance:     2006.055        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (26 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (27 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -75431,9 +75447,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.3
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1917.396        0.013
+77: Performance:     1292.613        0.019
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -75482,9 +75498,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.2
+77:        Time:        0.001        0.001       95.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1396.643        0.017
+77: Performance:     2199.427        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -75535,9 +75551,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.000        0.001       94.5
+77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2804.094        0.009
+77: Performance:     2143.561        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -75589,9 +75605,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.8
+77:        Time:        0.001        0.001       85.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2651.999        0.009
+77: Performance:     1939.123        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 77: 
@@ -75643,9 +75659,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.7
+77:        Time:        0.001        0.001       95.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2655.428        0.009
+77: Performance:     2291.035        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 77: 
@@ -75697,12 +75713,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.6
+77:        Time:        0.001        0.001       95.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2662.314        0.009
+77: Performance:     2139.095        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (26 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (29 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -75744,9 +75760,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.1
+77:        Time:        0.001        0.001       97.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2035.887        0.012
+77: Performance:     1372.376        0.017
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -75787,9 +75803,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.5
+77:        Time:        0.001        0.001       94.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2313.404        0.010
+77: Performance:     1442.087        0.017
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -75832,9 +75848,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.8
+77:        Time:        0.001        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2716.311        0.009
+77: Performance:     1726.624        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -75878,9 +75894,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.8
+77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2583.058        0.009
+77: Performance:     1960.724        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 77: 
@@ -75924,9 +75940,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.7
+77:        Time:        0.001        0.001       94.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2653.141        0.009
+77: Performance:     2309.068        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 77: 
@@ -75970,12 +75986,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.9
+77:        Time:        0.001        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2658.867        0.009
+77: Performance:     2208.890        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (31 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -76017,9 +76033,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.1
+77:        Time:        0.001        0.001       96.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2053.531        0.012
+77: Performance:     1725.657        0.014
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -76060,9 +76076,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.9
+77:        Time:        0.001        0.001       96.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2345.999        0.010
+77: Performance:     2026.511        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -76105,9 +76121,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.6
+77:        Time:        0.001        0.001       96.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1972.021        0.012
+77: Performance:     1747.191        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -76151,9 +76167,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.2
+77:        Time:        0.001        0.001       89.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1976.450        0.012
+77: Performance:     1645.897        0.015
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 77: 
@@ -76197,9 +76213,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       93.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1456.750        0.016
+77: Performance:     1349.232        0.018
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 77: 
@@ -76243,12 +76259,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.0
+77:        Time:        0.001        0.001       91.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2640.632        0.009
+77: Performance:     1544.008        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (33 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -76295,9 +76311,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.5
+77:        Time:        0.001        0.001       96.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2076.371        0.012
+77: Performance:     1276.807        0.019
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -76343,9 +76359,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.9
+77:        Time:        0.001        0.001       96.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2445.651        0.010
+77: Performance:     1860.083        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -76401,9 +76417,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.000        0.001       95.4
+77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2901.834        0.008
+77: Performance:     2285.087        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -76460,9 +76476,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.3
+77:        Time:        0.001        0.001       95.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2768.806        0.009
+77: Performance:     2439.839        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 77: 
@@ -76521,7 +76537,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2740.478        0.009
+77: Performance:     2377.690        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 77: 
@@ -76578,12 +76594,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.2
+77:        Time:        0.001        0.001       96.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2761.360        0.009
+77: Performance:     1688.759        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (26 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (29 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -76640,7 +76656,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       96.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2079.174        0.012
+77: Performance:     1735.867        0.014
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -76694,9 +76710,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.5
+77:        Time:        0.001        0.001       87.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2400.855        0.010
+77: Performance:     2053.531        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -76752,9 +76768,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.000        0.001       95.0
+77:        Time:        0.001        0.001       95.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2818.204        0.009
+77: Performance:     2160.096        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -76811,9 +76827,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.6
+77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2547.806        0.009
+77: Performance:     1976.450        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 77: 
@@ -76870,9 +76886,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.1
+77:        Time:        0.001        0.001       96.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2565.845        0.009
+77: Performance:     1596.422        0.015
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 77: 
@@ -76929,12 +76945,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.9
+77:        Time:        0.001        0.001       89.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2634.984        0.009
+77: Performance:     2021.192        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (29 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -76981,9 +76997,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.3
+77:        Time:        0.001        0.001       96.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1972.021        0.012
+77: Performance:     1762.688        0.014
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -77029,9 +77045,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.4
+77:        Time:        0.001        0.001       89.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2267.425        0.011
+77: Performance:     1889.173        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -77079,9 +77095,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.6
+77:        Time:        0.001        0.001       89.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2766.320        0.009
+77: Performance:     2076.371        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -77130,9 +77146,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.8
+77:        Time:        0.001        0.001       94.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2628.240        0.009
+77: Performance:     2221.635        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 77: 
@@ -77181,9 +77197,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.1
+77:        Time:        0.001        0.001       95.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2670.392        0.009
+77: Performance:     2169.987        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 77: 
@@ -77232,12 +77248,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.6
+77:        Time:        0.001        0.001       94.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2685.525        0.009
+77: Performance:     2322.999        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (28 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (29 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -77284,9 +77300,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.1
+77:        Time:        0.001        0.001       90.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1899.073        0.013
+77: Performance:     1698.537        0.014
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -77332,9 +77348,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.1
+77:        Time:        0.001        0.001       95.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2104.028        0.011
+77: Performance:     1780.004        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -77382,9 +77398,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.000        0.001       94.8
+77:        Time:        0.001        0.001       90.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2811.773        0.009
+77: Performance:     1945.860        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -77433,9 +77449,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.5
+77:        Time:        0.001        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2619.300        0.009
+77: Performance:     2295.303        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 77: 
@@ -77484,9 +77500,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.9
+77:        Time:        0.001        0.001       95.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2611.528        0.009
+77: Performance:     2330.909        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 77: 
@@ -77535,12 +77551,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.9
+77:        Time:        0.001        0.001       89.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2609.315        0.009
+77: Performance:     2038.582        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (33 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (29 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -77582,9 +77598,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.6
+77:        Time:        0.001        0.001       97.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2067.313        0.012
+77: Performance:     1243.309        0.019
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -77625,9 +77641,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.7
+77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2373.110        0.010
+77: Performance:     1333.173        0.018
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -77678,9 +77694,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.000        0.001       96.1
+77:        Time:        0.001        0.001       96.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2865.392        0.008
+77: Performance:     1641.075        0.015
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -77732,9 +77748,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.0
+77:        Time:        0.001        0.001       96.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2763.837        0.009
+77: Performance:     1665.926        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 77: 
@@ -77786,9 +77802,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.9
+77:        Time:        0.001        0.001       97.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2685.525        0.009
+77: Performance:     1311.044        0.018
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 77: 
@@ -77840,12 +77856,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.0
+77:        Time:        0.001        0.001       95.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2709.144        0.009
+77: Performance:     1298.334        0.018
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (24 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (39 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
@@ -77895,9 +77911,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.7
+77:        Time:        0.001        0.001       97.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1958.853        0.012
+77: Performance:     1317.492        0.018
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -77946,9 +77962,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.3
+77:        Time:        0.001        0.001       92.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2298.729        0.010
+77: Performance:     1778.976        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -77999,9 +78015,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.4
+77:        Time:        0.001        0.001       96.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1994.365        0.012
+77: Performance:     1425.733        0.017
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -78053,9 +78069,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.4
+77:        Time:        0.001        0.001       88.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1942.180        0.012
+77: Performance:     1313.840        0.018
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 77: 
@@ -78107,9 +78123,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.4
+77:        Time:        0.001        0.001       86.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1876.513        0.013
+77: Performance:     1888.594        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 77: 
@@ -78161,12 +78177,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.4
+77:        Time:        0.001        0.001       85.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1920.983        0.012
+77: Performance:     1846.147        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (36 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
@@ -78210,7 +78226,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       97.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1621.209        0.015
+77: Performance:     1428.709        0.017
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -78251,9 +78267,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.1
+77:        Time:        0.001        0.001       90.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2270.768        0.011
+77: Performance:     1742.249        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -78296,9 +78312,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.3
+77:        Time:        0.001        0.001       95.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2765.078        0.009
+77: Performance:     2058.334        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -78342,9 +78358,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.5
+77:        Time:        0.001        0.001       96.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2541.499        0.009
+77: Performance:     1662.778        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 77: 
@@ -78388,9 +78404,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.6
+77:        Time:        0.001        0.001       87.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2563.709        0.009
+77: Performance:     1541.690        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 77: 
@@ -78434,12 +78450,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.7
+77:        Time:        0.001        0.001       84.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2575.499        0.009
+77: Performance:     1533.249        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (24 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (32 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
@@ -78481,9 +78497,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.0
+77:        Time:        0.001        0.001       96.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1994.365        0.012
+77: Performance:     1672.711        0.014
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -78524,9 +78540,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.1
+77:        Time:        0.001        0.001       96.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2244.296        0.011
+77: Performance:     1544.396        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -78569,9 +78585,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.6
+77:        Time:        0.001        0.001       96.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2644.032        0.009
+77: Performance:     1550.615        0.015
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -78615,9 +78631,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.0
+77:        Time:        0.001        0.001       95.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2507.364        0.010
+77: Performance:     2173.816        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 77: 
@@ -78661,9 +78677,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.5
+77:        Time:        0.001        0.001       95.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2534.181        0.009
+77: Performance:     2257.455        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 77: 
@@ -78707,12 +78723,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.2
+77:        Time:        0.001        0.001       92.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2488.123        0.010
+77: Performance:     1533.630        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (31 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -78758,9 +78774,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.8
+77:        Time:        0.001        0.002       98.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1625.486        0.015
+77: Performance:      965.762        0.025
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -78805,9 +78821,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       80.9
+77:        Time:        0.001        0.001       91.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1498.563        0.016
+77: Performance:     1406.849        0.017
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -78862,9 +78878,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.7
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1561.225        0.015
+77: Performance:     1683.222        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -78920,9 +78936,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.9
+77:        Time:        0.001        0.001       97.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1461.588        0.016
+77: Performance:     1374.519        0.017
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 77: 
@@ -78977,13 +78993,10 @@
 77: 
 77: Writing final coordinates.
 77: 
-77: NOTE: 29 % of the run time was spent in pair search,
-77:       you might want to increase nstlist (this has no effect on accuracy)
-77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       98.0
+77:        Time:        0.001        0.001       97.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1425.733        0.017
+77: Performance:     1657.410        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 77: 
@@ -79039,12 +79052,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.5
+77:        Time:        0.001        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2002.143        0.012
+77: Performance:     1251.899        0.019
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (31 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -79098,9 +79111,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.9
+77:        Time:        0.001        0.001       97.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1586.147        0.015
+77: Performance:     1195.767        0.020
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -79153,9 +79166,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.4
+77:        Time:        0.001        0.001       94.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1753.656        0.014
+77: Performance:     1388.772        0.017
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -79210,9 +79223,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.5
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2018.543        0.012
+77: Performance:     1534.012        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -79268,9 +79281,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.3
+77:        Time:        0.001        0.001       97.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1829.698        0.013
+77: Performance:     1396.643        0.017
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 77: 
@@ -79326,9 +79339,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       98.1
+77:        Time:        0.001        0.001       97.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1251.899        0.019
+77: Performance:     1639.328        0.015
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 77: 
@@ -79384,12 +79397,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.9
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1542.848        0.016
+77: Performance:     1577.617        0.015
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (27 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (31 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -79435,9 +79448,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       98.0
+77:        Time:        0.002        0.002       95.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1524.145        0.016
+77: Performance:      923.212        0.026
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -79481,10 +79494,13 @@
 77: 
 77: Writing final coordinates.
 77: 
+77: NOTE: 11 % of the run time was spent in pair search,
+77:       you might want to increase nstlist (this has no effect on accuracy)
+77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.6
+77:        Time:        0.001        0.001       95.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1742.742        0.014
+77: Performance:     1297.513        0.018
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -79531,9 +79547,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.3
+77:        Time:        0.001        0.001       97.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1990.499        0.012
+77: Performance:     1398.228        0.017
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -79581,9 +79597,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.4
+77:        Time:        0.001        0.001       97.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1878.230        0.013
+77: Performance:     1138.742        0.021
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 77: 
@@ -79631,9 +79647,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.4
+77:        Time:        0.001        0.001       97.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1903.768        0.013
+77: Performance:     1389.085        0.017
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 77: 
@@ -79681,12 +79697,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.5
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1821.045        0.013
+77: Performance:     1540.148        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (26 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (35 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
@@ -79728,9 +79744,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       88.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1189.763        0.020
+77: Performance:     1358.755        0.018
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -79771,9 +79787,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.1
+77:        Time:        0.001        0.001       83.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1267.351        0.019
+77: Performance:     1322.867        0.018
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -79824,9 +79840,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.1
+77:        Time:        0.001        0.001       96.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2099.010        0.011
+77: Performance:     1725.657        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -79878,9 +79894,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.3
+77:        Time:        0.001        0.001       96.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1953.264        0.012
+77: Performance:     1783.095        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 77: 
@@ -79932,9 +79948,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.3
+77:        Time:        0.001        0.001       96.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2016.561        0.012
+77: Performance:     1547.110        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 77: 
@@ -79986,12 +80002,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.6
+77:        Time:        0.001        0.001       96.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1970.129        0.012
+77: Performance:     1641.075        0.015
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (27 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (30 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
@@ -80041,9 +80057,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.8
+77:        Time:        0.001        0.001       96.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1565.987        0.015
+77: Performance:     1373.906        0.017
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -80092,9 +80108,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.1
+77:        Time:        0.001        0.001       96.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1681.844        0.014
+77: Performance:     1468.906        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -80145,9 +80161,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.1
+77:        Time:        0.001        0.001       96.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1332.308        0.018
+77: Performance:     1691.077        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -80199,9 +80215,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.2
+77:        Time:        0.002        0.002       96.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1862.332        0.013
+77: Performance:      870.632        0.028
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 77: 
@@ -80253,9 +80269,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.3
+77:        Time:        0.001        0.001       96.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1876.513        0.013
+77: Performance:     1691.541        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 77: 
@@ -80307,12 +80323,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.7
+77:        Time:        0.001        0.001       96.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1858.399        0.013
+77: Performance:     1732.450        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (27 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (31 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
@@ -80354,9 +80370,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.2
+77:        Time:        0.001        0.001       97.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1562.017        0.015
+77: Performance:     1489.505        0.016
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -80397,9 +80413,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       96.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1723.243        0.014
+77: Performance:     1679.551        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -80442,9 +80458,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.1
+77:        Time:        0.001        0.001       96.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1596.009        0.015
+77: Performance:     1777.949        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -80488,9 +80504,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.2
+77:        Time:        0.001        0.001       96.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1484.838        0.016
+77: Performance:     1754.655        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 77: 
@@ -80534,9 +80550,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.4
+77:        Time:        0.001        0.001       96.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1805.038        0.013
+77: Performance:     1775.387        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 77: 
@@ -80580,9 +80596,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.2
+77:        Time:        0.001        0.001       96.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1830.242        0.013
+77: Performance:     1778.976        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (26 ms)
@@ -80627,9 +80643,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.3
+77:        Time:        0.001        0.001       97.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1359.054        0.018
+77: Performance:     1360.856        0.018
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -80670,9 +80686,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       96.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1508.471        0.016
+77: Performance:     1499.658        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -80723,9 +80739,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.7
+77:        Time:        0.001        0.001       96.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1641.512        0.015
+77: Performance:     1515.894        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -80779,7 +80795,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       96.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1572.382        0.015
+77: Performance:     1454.342        0.017
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 77: 
@@ -80831,9 +80847,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.2
+77:        Time:        0.001        0.001       96.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1605.157        0.015
+77: Performance:     1500.023        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 77: 
@@ -80885,9 +80901,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.5
+77:        Time:        0.001        0.001       96.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1318.903        0.018
+77: Performance:     1522.262        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (27 ms)
@@ -80938,9 +80954,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.002        0.002       97.6
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:      814.247        0.029
+77: Performance:     1072.900        0.022
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -80987,9 +81003,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       96.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1167.442        0.021
+77: Performance:     1145.944        0.021
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -81046,9 +81062,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       97.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1267.873        0.019
+77: Performance:     1097.363        0.022
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -81106,9 +81122,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.3
+77:        Time:        0.001        0.001       97.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1045.764        0.023
+77: Performance:     1146.797        0.021
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 77: 
@@ -81166,9 +81182,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.002        0.002       97.4
+77:        Time:        0.001        0.001       97.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:      939.115        0.026
+77: Performance:     1168.550        0.021
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 77: 
@@ -81226,9 +81242,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1211.761        0.020
+77: Performance:     1176.359        0.020
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (29 ms)
@@ -81273,9 +81289,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.3
+77:        Time:        0.001        0.001       97.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1330.007        0.018
+77: Performance:     1174.789        0.020
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -81316,9 +81332,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       97.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1430.368        0.017
+77: Performance:     1385.649        0.017
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -81363,7 +81379,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       97.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1347.756        0.018
+77: Performance:     1487.348        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -81407,9 +81423,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.8
+77:        Time:        0.001        0.001       97.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1508.471        0.016
+77: Performance:     1459.165        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 77: 
@@ -81453,9 +81469,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       96.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1486.271        0.016
+77: Performance:     1462.629        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 77: 
@@ -81499,18 +81515,18 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.8
+77:        Time:        0.001        0.001       97.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1515.521        0.016
+77: Performance:     1464.019        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (27 ms)
-77: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (674 ms total)
+77: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (811 ms total)
 77: 
 77: [----------] Global test environment tear-down
-77: [==========] 25 tests from 1 test suite ran. (681 ms total)
+77: [==========] 25 tests from 1 test suite ran. (830 ms total)
 77: [  PASSED  ] 25 tests.
-77/85 Test #77: MdrunCoordinationCouplingTests1Rank .......   Passed    0.69 sec
+77/85 Test #77: MdrunCoordinationCouplingTests1Rank .......   Passed    0.85 sec
 test 78
       Start 78: MdrunCoordinationCouplingTests2Ranks
 
@@ -81570,18 +81586,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.0%.
-78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+78:  Average load imbalance: 0.6%.
+78:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 78: 
 78: 
-78: NOTE: 36 % of the run time was spent communicating energies,
+78: NOTE: 35 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      195.4
+78:        Time:        0.007        0.004      195.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:      836.583        0.029
+78: Performance:      394.543        0.061
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -81631,18 +81647,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.6%.
-78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.3%.
+78:  Average load imbalance: 1.7%.
+78:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 0.9%.
 78: 
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.8
+78:        Time:        0.004        0.002      190.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1852.253        0.013
+78: Performance:      777.313        0.031
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -81702,18 +81718,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.5%.
-78:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+78:  Average load imbalance: 1.6%.
+78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 78: 
 78: 
 78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.3
+78:        Time:        0.003        0.001      189.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2162.750        0.011
+78: Performance:      995.652        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -81774,18 +81790,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.7%.
-78:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+78:  Average load imbalance: 0.5%.
+78:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 78: 
 78: 
 78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.9
+78:        Time:        0.003        0.002      189.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2076.371        0.012
+78: Performance:      976.400        0.025
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 78: 
@@ -81846,18 +81862,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.7%.
-78:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
+78:  Average load imbalance: 2.7%.
+78:  The balanceable part of the MD step is 26%, load imbalance is computed from this.
 78:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 78: 
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 22 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.9
+78:        Time:        0.003        0.002      191.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2118.134        0.011
+78: Performance:      890.388        0.027
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 78: 
@@ -81917,22 +81933,23 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 3.1%.
-78:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 4.7%.
+78:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 2.0%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.0
+78:        Time:        0.002        0.001      189.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2123.610        0.011
+78: Performance:     1221.371        0.020
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (223 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (67 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -81991,18 +82008,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.9%.
-78:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+78:  Average load imbalance: 2.4%.
+78:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.3%.
 78: 
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 24 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.4
+78:        Time:        0.003        0.002      192.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1538.418        0.016
+78: Performance:      969.028        0.025
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -82060,18 +82077,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.1%.
-78:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+78:  Average load imbalance: 2.7%.
+78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.4%.
 78: 
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.4
+78:        Time:        0.003        0.001      191.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1772.578        0.014
+78: Performance:     1123.069        0.021
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -82130,19 +82147,20 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.7%.
-78:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 4.9%.
+78:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 2.4%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.5
+78:        Time:        0.002        0.001      190.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2083.393        0.012
+78: Performance:     1234.588        0.019
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -82202,19 +82220,24 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.3%.
-78:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 4.7%.
+78:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 2.1%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 31 % of the run time was spent communicating energies,
+78: NOTE: 13 % of the run time was spent in domain decomposition,
+78:       3 % of the run time was spent in pair search,
+78:       you might want to increase nstlist (this has no effect on accuracy)
+78: 
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.6
+78:        Time:        0.003        0.001      191.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1965.729        0.012
+78: Performance:     1063.363        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 78: 
@@ -82274,19 +82297,20 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.6%.
-78:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 6.5%.
+78:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 3.1%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 31 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.6
+78:        Time:        0.002        0.001      190.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1936.989        0.012
+78: Performance:     1187.470        0.020
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 78: 
@@ -82346,22 +82370,23 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.8%.
-78:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 6.0%.
+78:  The balanceable part of the MD step is 34%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 2.1%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 31 % of the run time was spent communicating energies,
+78: NOTE: 38 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.6
+78:        Time:        0.003        0.001      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1958.231        0.012
+78: Performance:     1038.273        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (55 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (46 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -82412,18 +82437,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.6%.
-78:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+78:  Average load imbalance: 2.4%.
+78:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.3%.
 78: 
 78: 
-78: NOTE: 24 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      189.8
+78:        Time:        0.003        0.002      193.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1506.626        0.016
+78: Performance:      920.041        0.026
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -82472,19 +82497,20 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.7%.
-78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 6.6%.
+78:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 3.4%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
 78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.3
+78:        Time:        0.002        0.001      192.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1824.280        0.013
+78: Performance:     1253.682        0.019
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -82535,19 +82561,20 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.5%.
-78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 8.9%.
+78:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.3%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.2
+78:        Time:        0.002        0.001      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2087.629        0.011
+78: Performance:     1374.979        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -82599,19 +82626,20 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.2%.
-78:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 10.3%.
+78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.7%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 31 % of the run time was spent communicating energies,
+78: NOTE: 32 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.4
+78:        Time:        0.003        0.001      193.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1958.853        0.012
+78: Performance:     1074.116        0.022
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 78: 
@@ -82663,19 +82691,25 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 3.2%.
-78:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.4%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 10.9%.
+78:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.2%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      189.4
+78:        Time:        0.002        0.001      191.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1659.866        0.014
+78: Performance:     1377.747        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 78: 
@@ -82727,22 +82761,28 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.2%.
-78:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 10.8%.
+78:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.1%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.1 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 31 % of the run time was spent communicating energies,
+78: NOTE: 34 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.2
+78:        Time:        0.003        0.001      194.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2016.891        0.012
+78: Performance:     1035.481        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (138 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (39 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -82792,19 +82832,24 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.3%.
-78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 10.1%.
+78:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.5%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 24 % of the run time was spent communicating energies,
+78: NOTE: 11 % of the run time was spent in domain decomposition,
+78:       3 % of the run time was spent in pair search,
+78:       you might want to increase nstlist (this has no effect on accuracy)
+78: 
+78: NOTE: 21 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.9
+78:        Time:        0.003        0.001      193.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1537.650        0.016
+78: Performance:     1093.273        0.022
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -82853,19 +82898,20 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.4%.
-78:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 9.8%.
+78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.5%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 30 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.6
+78:        Time:        0.003        0.001      193.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1832.965        0.013
+78: Performance:     1042.490        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -82916,19 +82962,25 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.2%.
-78:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 11.8%.
+78:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.7%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.7 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      190.0
+78:        Time:        0.002        0.001      192.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1983.769        0.012
+78: Performance:     1496.743        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -82980,19 +83032,25 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.9%.
-78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 11.1%.
+78:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.3%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.3 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 60 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      193.4
+78:        Time:        0.002        0.001      192.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1116.555        0.021
+78: Performance:     1413.304        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 78: 
@@ -83044,19 +83102,20 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 3.4%.
-78:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.5%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 10.3%.
+78:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.0%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 31 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.3
+78:        Time:        0.002        0.001      192.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1885.992        0.013
+78: Performance:     1376.515        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 78: 
@@ -83108,22 +83167,28 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.2%.
-78:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 11.3%.
+78:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.4%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.4 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 31 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.7
+78:        Time:        0.002        0.001      185.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1949.247        0.012
+78: Performance:     1405.726        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (48 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -83167,13 +83232,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 22 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.2
+78:        Time:        0.002        0.001      193.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1651.191        0.015
+78: Performance:     1194.029        0.020
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -83220,9 +83285,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      190.3
+78:        Time:        0.002        0.001      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2001.492        0.012
+78: Performance:     1567.781        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -83275,13 +83340,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.9
+78:        Time:        0.002        0.001      192.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2085.509        0.012
+78: Performance:     1677.950        0.014
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -83335,13 +83400,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.6
+78:        Time:        0.002        0.001      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2137.240        0.011
+78: Performance:     1611.666        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 78: 
@@ -83395,13 +83460,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.3
+78:        Time:        0.002        0.001      191.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2185.383        0.011
+78: Performance:     1641.731        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 78: 
@@ -83455,16 +83520,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 38 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.5
+78:        Time:        0.002        0.001      191.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1527.546        0.016
+78: Performance:     1667.278        0.014
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (172 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (32 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -83516,13 +83581,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.2
+78:        Time:        0.002        0.001      192.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1703.468        0.014
+78: Performance:     1350.415        0.018
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -83577,9 +83642,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.9
+78:        Time:        0.002        0.001      191.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1985.047        0.012
+78: Performance:     1471.538        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -83632,13 +83697,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 31 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.7
+78:        Time:        0.002        0.001      192.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2244.705        0.011
+78: Performance:     1408.619        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -83692,13 +83757,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.7
+78:        Time:        0.002        0.001      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2064.542        0.012
+78: Performance:     1572.182        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 78: 
@@ -83752,13 +83817,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 34 % of the run time was spent communicating energies,
+78: NOTE: 31 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.0
+78:        Time:        0.002        0.001      191.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1979.625        0.012
+78: Performance:     1409.908        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 78: 
@@ -83812,16 +83877,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 30 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.1
+78:        Time:        0.002        0.001      191.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2110.515        0.011
+78: Performance:     1521.322        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (67 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -83869,9 +83934,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.8
+78:        Time:        0.002        0.001      192.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1705.355        0.014
+78: Performance:     1352.342        0.018
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -83914,13 +83979,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.6
+78:        Time:        0.002        0.001      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1904.651        0.013
+78: Performance:     1438.887        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -83965,13 +84030,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.6
+78:        Time:        0.002        0.001      192.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2174.583        0.011
+78: Performance:     1461.241        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -84017,13 +84082,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 34 % of the run time was spent communicating energies,
+78: NOTE: 30 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.7
+78:        Time:        0.002        0.001      191.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1934.860        0.012
+78: Performance:     1521.134        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 78: 
@@ -84069,13 +84134,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.8
+78:        Time:        0.002        0.001      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2005.402        0.012
+78: Performance:     1529.822        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 78: 
@@ -84121,16 +84186,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 34 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.5
+78:        Time:        0.002        0.001      191.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1992.752        0.012
+78: Performance:     1588.191        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (109 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -84174,13 +84239,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 24 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.0
+78:        Time:        0.002        0.001      193.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1624.629        0.015
+78: Performance:     1275.353        0.019
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -84223,13 +84288,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      186.1
+78:        Time:        0.002        0.001      191.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1481.981        0.016
+78: Performance:     1510.690        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -84274,13 +84339,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.2
+78:        Time:        0.002        0.001      168.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2246.752        0.011
+78: Performance:     1411.847        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -84326,13 +84391,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.1
+78:        Time:        0.002        0.001      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1913.822        0.013
+78: Performance:     1548.277        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 78: 
@@ -84378,13 +84443,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.4
+78:        Time:        0.002        0.001      190.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2121.782        0.011
+78: Performance:     1568.379        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 78: 
@@ -84430,16 +84495,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.8
+78:        Time:        0.002        0.001      191.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2112.324        0.011
+78: Performance:     1510.505        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (49 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -84488,13 +84553,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.0
+78:        Time:        0.002        0.001      192.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1625.486        0.015
+78: Performance:     1382.384        0.017
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -84542,13 +84607,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      190.2
+78:        Time:        0.002        0.001      192.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2044.332        0.012
+78: Performance:     1530.202        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -84606,13 +84671,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      187.6
+78:        Time:        0.002        0.001      191.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2225.246        0.011
+78: Performance:     1657.856        0.014
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -84671,13 +84736,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.1
+78:        Time:        0.002        0.001      191.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1971.075        0.012
+78: Performance:     1646.557        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 78: 
@@ -84736,13 +84801,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.5
+78:        Time:        0.002        0.001      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2123.610        0.011
+78: Performance:     1589.831        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 78: 
@@ -84801,16 +84866,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.9
+78:        Time:        0.002        0.001      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2134.648        0.011
+78: Performance:     1582.886        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (75 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (32 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -84867,13 +84932,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.4
+78:        Time:        0.002        0.001      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1512.730        0.016
+78: Performance:     1369.021        0.018
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -84929,13 +84994,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.0
+78:        Time:        0.002        0.001      192.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1756.656        0.014
+78: Performance:     1471.714        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -84993,13 +85058,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.3
+78:        Time:        0.002        0.001      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2192.772        0.011
+78: Performance:     1612.088        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -85058,13 +85123,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.4
+78:        Time:        0.002        0.001      191.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2068.007        0.012
+78: Performance:     1548.277        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 78: 
@@ -85123,13 +85188,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.7
+78:        Time:        0.002        0.001      191.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2018.213        0.012
+78: Performance:     1501.302        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 78: 
@@ -85188,16 +85253,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 43 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      193.8
+78:        Time:        0.002        0.001      191.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:      872.111        0.028
+78: Performance:     1566.983        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (78 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -85246,13 +85311,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 31 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.8
+78:        Time:        0.002        0.001      193.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1596.422        0.015
+78: Performance:     1166.006        0.021
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -85300,13 +85365,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 89 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.017        0.009      198.3
+78:        Time:        0.002        0.001      192.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:      169.725        0.141
+78: Performance:     1487.886        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -85356,13 +85421,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.6
+78:        Time:        0.002        0.001      189.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2188.877        0.011
+78: Performance:     1584.311        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -85413,13 +85478,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 31 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      189.6
+78:        Time:        0.002        0.001      191.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1842.558        0.013
+78: Performance:     1524.899        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 78: 
@@ -85470,13 +85535,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.5
+78:        Time:        0.002        0.001      191.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2102.592        0.011
+78: Performance:     1577.415        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 78: 
@@ -85527,16 +85592,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 34 % of the run time was spent communicating energies,
+78: NOTE: 30 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.5
+78:        Time:        0.002        0.001      191.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1891.203        0.013
+78: Performance:     1520.196        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (107 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -85585,13 +85650,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.1
+78:        Time:        0.002        0.001      192.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1713.656        0.014
+78: Performance:     1382.074        0.017
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -85639,13 +85704,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      190.0
+78:        Time:        0.002        0.001      192.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2001.818        0.012
+78: Performance:     1482.337        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -85695,13 +85760,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.1
+78:        Time:        0.002        0.001      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2228.466        0.011
+78: Performance:     1550.810        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -85752,13 +85817,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.8
+78:        Time:        0.002        0.001      190.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2113.049        0.011
+78: Performance:     1556.492        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 78: 
@@ -85809,13 +85874,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 30 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.4
+78:        Time:        0.002        0.001      191.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2078.473        0.012
+78: Performance:     1545.946        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 78: 
@@ -85866,16 +85931,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.5
+78:        Time:        0.002        0.001      191.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2158.204        0.011
+78: Performance:     1538.418        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (61 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -85919,13 +85984,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.0
+78:        Time:        0.002        0.001      193.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1638.238        0.015
+78: Performance:     1418.838        0.017
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -85968,13 +86033,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      191.7
+78:        Time:        0.002        0.001      192.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1988.892        0.012
+78: Performance:     1457.439        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -86027,13 +86092,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.5
+78:        Time:        0.002        0.001      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2323.875        0.010
+78: Performance:     1737.091        0.014
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -86087,13 +86152,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 10 % of the run time was spent communicating energies,
+78: NOTE: 24 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.005        0.002      196.9
+78:        Time:        0.002        0.001      167.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:      624.775        0.038
+78: Performance:     1485.196        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 78: 
@@ -86147,13 +86212,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 31 % of the run time was spent communicating energies,
+78: NOTE: 24 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.7
+78:        Time:        0.002        0.001      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2191.212        0.011
+78: Performance:     1529.822        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 78: 
@@ -86207,16 +86272,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      190.7
+78:        Time:        0.002        0.001      191.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1978.671        0.012
+78: Performance:     1730.504        0.014
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (239 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
@@ -86268,13 +86333,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 24 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.5
+78:        Time:        0.002        0.001      193.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1602.235        0.015
+78: Performance:     1332.452        0.018
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -86325,13 +86390,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      190.7
+78:        Time:        0.002        0.001      192.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1895.567        0.013
+78: Performance:     1530.012        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -86384,13 +86449,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.5
+78:        Time:        0.002        0.001      180.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2201.391        0.011
+78: Performance:     1406.047        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -86444,13 +86509,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      190.0
+78:        Time:        0.002        0.001      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2061.089        0.012
+78: Performance:     1526.978        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 78: 
@@ -86504,13 +86569,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 34 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      190.3
+78:        Time:        0.002        0.001      192.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1879.949        0.013
+78: Performance:     1544.008        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 78: 
@@ -86564,16 +86629,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 36 % of the run time was spent communicating energies,
+78: NOTE: 30 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      189.5
+78:        Time:        0.002        0.001      192.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1765.466        0.014
+78: Performance:     1495.471        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (191 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
@@ -86617,13 +86682,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.5
+78:        Time:        0.002        0.001      193.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1609.561        0.015
+78: Performance:     1360.856        0.018
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -86666,13 +86731,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.3
+78:        Time:        0.002        0.001      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1704.647        0.014
+78: Performance:     1451.943        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -86717,13 +86782,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 31 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.5
+78:        Time:        0.002        0.001      192.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2111.962        0.011
+78: Performance:     1512.173        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -86769,13 +86834,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      188.8
+78:        Time:        0.002        0.001      192.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1960.100        0.012
+78: Performance:     1570.779        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 78: 
@@ -86821,13 +86886,17 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 34 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent in domain decomposition,
+78:       2 % of the run time was spent in pair search,
+78:       you might want to increase nstlist (this has no effect on accuracy)
+78: 
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      190.1
+78:        Time:        0.002        0.001      193.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1982.811        0.012
+78: Performance:     1312.860        0.018
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 78: 
@@ -86873,16 +86942,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      190.1
+78:        Time:        0.002        0.001      192.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1967.612        0.012
+78: Performance:     1534.586        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (142 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
@@ -86926,13 +86995,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.7
+78:        Time:        0.002        0.001      193.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1563.999        0.015
+78: Performance:     1353.977        0.018
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -86975,13 +87044,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.3
+78:        Time:        0.002        0.001      192.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1813.806        0.013
+78: Performance:     1453.827        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -87026,13 +87095,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 31 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.7
+78:        Time:        0.002        0.001      192.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1990.177        0.012
+78: Performance:     1648.981        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -87078,13 +87147,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 34 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      190.5
+78:        Time:        0.002        0.001      193.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1968.870        0.012
+78: Performance:     1376.669        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 78: 
@@ -87130,13 +87199,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.7
+78:        Time:        0.002        0.001      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     2085.156        0.012
+78: Performance:     1567.980        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 78: 
@@ -87182,16 +87251,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 34 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.001        0.001      189.4
+78:        Time:        0.002        0.001      192.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1929.104        0.012
+78: Performance:     1563.007        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (62 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -87241,19 +87310,20 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 0.9%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 6.6%.
 78:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+78:  Part of the total run time spent waiting due to load imbalance: 3.6%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 13 % of the run time was spent communicating energies,
+78: NOTE: 9 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.010        0.005      197.2
+78:        Time:        0.003        0.002      193.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:      277.211        0.087
+78: Performance:      820.100        0.029
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -87302,16 +87372,20 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.0%.
-78:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 8.2%.
+78:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.5%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
+78: NOTE: 11 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.4
+78:        Time:        0.003        0.001      191.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1251.899        0.019
+78: Performance:     1048.433        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -87370,16 +87444,25 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.8%.
-78:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.4%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 11.8%.
+78:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.8%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+78: 
+78: NOTE: 5.8 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
+78: NOTE: 6 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      188.3
+78:        Time:        0.003        0.001      191.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1470.133        0.016
+78: Performance:     1109.018        0.022
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -87439,16 +87522,22 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.9%.
-78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 13.8%.
+78:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 6.3%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 6.3 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      189.0
+78:        Time:        0.003        0.001      191.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1365.531        0.018
+78: Performance:     1095.606        0.022
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 78: 
@@ -87508,16 +87597,22 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.4%.
-78:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 13.7%.
+78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 6.3%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 6.3 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      188.6
+78:        Time:        0.002        0.001      190.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1353.084        0.018
+78: Performance:     1122.659        0.021
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 78: 
@@ -87577,19 +87672,25 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.5%.
-78:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 14.1%.
+78:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 6.3%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 6.3 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      188.6
+78:        Time:        0.003        0.001      190.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1468.031        0.016
+78: Performance:     1064.741        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (50 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -87648,19 +87749,19 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 7.2%.
-78:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 3.6%.
+78:  Average load imbalance: 6.5%.
+78:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 3.5%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 9 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      190.9
+78:        Time:        0.003        0.002      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:      800.961        0.030
+78: Performance:      908.039        0.026
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -87717,19 +87818,20 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.0%.
-78:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 9.0%.
+78:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.7%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 7 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      189.9
+78:        Time:        0.003        0.002      191.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1224.405        0.020
+78: Performance:      928.429        0.026
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -87788,19 +87890,25 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.5%.
-78:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 9.7%.
+78:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.2%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 5 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      189.2
+78:        Time:        0.003        0.001      191.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1282.789        0.019
+78: Performance:     1034.264        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -87860,19 +87968,29 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.6%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 9.8%.
 78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+78:  Part of the total run time spent waiting due to load imbalance: 5.1%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+78: 
+78: NOTE: 5.1 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
+78: NOTE: 12 % of the run time was spent in domain decomposition,
+78:       3 % of the run time was spent in pair search,
+78:       you might want to increase nstlist (this has no effect on accuracy)
 78: 
-78: NOTE: 5 % of the run time was spent communicating energies,
+78: NOTE: 8 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      188.9
+78:        Time:        0.003        0.002      192.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1222.340        0.020
+78: Performance:      874.587        0.027
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 78: 
@@ -87932,16 +88050,25 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.0%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 9.9%.
 78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+78:  Part of the total run time spent waiting due to load imbalance: 5.1%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+78: 
+78: NOTE: 5.1 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
+78: NOTE: 9 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      191.4
+78:        Time:        0.003        0.002      191.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:      960.567        0.025
+78: Performance:      974.161        0.025
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 78: 
@@ -88002,24 +88129,22 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 14.9%.
-78:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 5.7%.
+78:  Average load imbalance: 9.4%.
+78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.9%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
-78: NOTE: 5.7 % of the available CPU time was lost due to load imbalance
-78:       in the domain decomposition.
-78:       You can consider manually changing the decomposition (option -dd);
-78:       e.g. by using fewer domains along the box dimension in which there is
-78:       considerable inhomogeneity in the simulated system.
+78: 
+78: NOTE: 9 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      185.6
+78:        Time:        0.003        0.002      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:      817.814        0.029
+78: Performance:      960.192        0.025
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (49 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (35 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -88070,24 +88195,19 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 10.9%.
+78:  Average load imbalance: 8.8%.
 78:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 5.9%.
+78:  Part of the total run time spent waiting due to load imbalance: 4.8%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
-78: NOTE: 5.9 % of the available CPU time was lost due to load imbalance
-78:       in the domain decomposition.
-78:       You can consider manually changing the decomposition (option -dd);
-78:       e.g. by using fewer domains along the box dimension in which there is
-78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 7 % of the run time was spent communicating energies,
+78: NOTE: 9 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      192.2
+78:        Time:        0.003        0.002      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:      927.242        0.026
+78: Performance:      874.836        0.027
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -88136,23 +88256,20 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.5%.
-78:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.4%.
-78: 
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 7.6%.
+78:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.1%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
-78: NOTE: 19 % of the run time was spent in domain decomposition,
-78:       2 % of the run time was spent in pair search,
-78:       you might want to increase nstlist (this has no effect on accuracy)
 78: 
-78: NOTE: 5 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      191.6
+78:        Time:        0.003        0.001      191.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1021.996        0.023
+78: Performance:      991.805        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -88204,19 +88321,19 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 7.3%.
-78:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 4.0%.
+78:  Average load imbalance: 9.5%.
+78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.9%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      190.6
+78:        Time:        0.003        0.001      191.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1102.173        0.022
+78: Performance:      995.491        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -88268,16 +88385,25 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.7%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 10.0%.
 78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+78:  Part of the total run time spent waiting due to load imbalance: 5.2%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+78: 
+78: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
+78: NOTE: 10 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      189.4
+78:        Time:        0.003        0.001      192.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1207.013        0.020
+78: Performance:      985.222        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 78: 
@@ -88329,19 +88455,25 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.2%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 13.3%.
 78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+78:  Part of the total run time spent waiting due to load imbalance: 6.8%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 6.8 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 5 % of the run time was spent communicating energies,
+78: NOTE: 9 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      189.8
+78:        Time:        0.003        0.002      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1244.690        0.019
+78: Performance:      945.384        0.025
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 78: 
@@ -88393,22 +88525,28 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.4%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 9.5%.
 78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+78:  Part of the total run time spent waiting due to load imbalance: 5.0%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.0 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 5 % of the run time was spent communicating energies,
+78: NOTE: 9 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      189.1
+78:        Time:        0.003        0.001      191.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1250.755        0.019
+78: Performance:      988.146        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (46 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (34 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
@@ -88452,10 +88590,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 9 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      191.8
+78:        Time:        0.003        0.002      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:      789.718        0.030
+78: Performance:      818.357        0.029
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -88498,10 +88639,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 11 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      180.3
+78:        Time:        0.003        0.001      189.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:      912.140        0.026
+78: Performance:     1040.114        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -88554,10 +88698,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 7 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      186.7
+78:        Time:        0.003        0.001      190.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1505.889        0.016
+78: Performance:     1012.007        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -88611,10 +88758,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 7 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      186.7
+78:        Time:        0.003        0.001      189.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1381.609        0.017
+78: Performance:     1105.932        0.022
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 78: 
@@ -88668,10 +88818,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 7 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      185.2
+78:        Time:        0.003        0.001      189.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:      880.777        0.027
+78: Performance:      995.491        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 78: 
@@ -88725,13 +88878,16 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 7 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      186.7
+78:        Time:        0.003        0.001      189.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1317.915        0.018
+78: Performance:     1101.286        0.022
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (45 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (35 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
@@ -88783,13 +88939,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 9 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      189.5
+78:        Time:        0.003        0.002      190.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1140.217        0.021
+78: Performance:      808.955        0.030
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -88840,13 +88996,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 11 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      185.9
+78:        Time:        0.003        0.001      190.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1213.791        0.020
+78: Performance:     1019.375        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -88899,13 +89055,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      186.3
+78:        Time:        0.003        0.002      190.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1331.157        0.018
+78: Performance:      970.401        0.025
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -88959,13 +89115,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      186.8
+78:        Time:        0.003        0.001      190.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1244.187        0.019
+78: Performance:     1045.852        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 78: 
@@ -89019,13 +89175,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 5 % of the run time was spent communicating energies,
+78: NOTE: 11 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      187.9
+78:        Time:        0.003        0.001      191.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1294.650        0.019
+78: Performance:     1026.766        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 78: 
@@ -89079,16 +89235,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      187.3
+78:        Time:        0.003        0.001      190.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1316.226        0.018
+78: Performance:     1045.497        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (54 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (36 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
@@ -89132,13 +89288,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      189.1
+78:        Time:        0.003        0.002      190.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1092.207        0.022
+78: Performance:      898.963        0.027
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -89181,13 +89337,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 11 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      187.9
+78:        Time:        0.003        0.001      190.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1206.895        0.020
+78: Performance:     1014.591        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -89232,13 +89388,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 12 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      186.3
+78:        Time:        0.003        0.001      189.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1370.391        0.018
+78: Performance:     1032.704        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -89284,13 +89440,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      187.3
+78:        Time:        0.003        0.001      190.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1313.139        0.018
+78: Performance:     1062.446        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 78: 
@@ -89336,13 +89492,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      186.4
+78:        Time:        0.003        0.001      190.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1220.040        0.020
+78: Performance:     1024.972        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 78: 
@@ -89388,16 +89544,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 5 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      186.6
+78:        Time:        0.003        0.001      189.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1323.436        0.018
+78: Performance:     1040.026        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (74 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (35 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
@@ -89441,10 +89597,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 15 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      188.8
+78:        Time:        0.004        0.002      192.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1025.569        0.023
+78: Performance:      699.352        0.034
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -89487,13 +89646,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 5 % of the run time was spent communicating energies,
+78: NOTE: 16 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      188.6
+78:        Time:        0.004        0.002      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1131.111        0.021
+78: Performance:      782.347        0.031
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -89546,13 +89705,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 5 % of the run time was spent communicating energies,
+78: NOTE: 17 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      170.3
+78:        Time:        0.004        0.002      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1078.158        0.022
+78: Performance:      802.265        0.030
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -89606,10 +89765,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 15 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      188.7
+78:        Time:        0.004        0.002      192.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1149.472        0.021
+78: Performance:      776.431        0.031
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 78: 
@@ -89663,13 +89825,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 5 % of the run time was spent communicating energies,
+78: NOTE: 16 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      188.9
+78:        Time:        0.004        0.002      192.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1141.591        0.021
+78: Performance:      777.705        0.031
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 78: 
@@ -89723,13 +89885,16 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 15 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      188.7
+78:        Time:        0.004        0.002      192.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1145.198        0.021
+78: Performance:      725.971        0.033
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (113 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (38 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
@@ -89779,10 +89944,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 18 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      190.1
+78:        Time:        0.005        0.003      194.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:      830.213        0.029
+78: Performance:      525.155        0.046
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -89831,10 +89999,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 19 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      189.8
+78:        Time:        0.005        0.003      194.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:      923.489        0.026
+78: Performance:      542.091        0.044
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -89893,10 +90064,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 20 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      190.3
+78:        Time:        0.005        0.003      193.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:      980.830        0.024
+78: Performance:      567.169        0.042
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -89956,10 +90130,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 19 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      190.1
+78:        Time:        0.005        0.003      193.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:      921.210        0.026
+78: Performance:      547.779        0.044
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 78: 
@@ -90019,13 +90196,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 86 % of the run time was spent communicating energies,
+78: NOTE: 19 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.026        0.013      198.7
+78:        Time:        0.005        0.003      193.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:      111.426        0.215
+78: Performance:      543.886        0.044
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 78: 
@@ -90085,13 +90262,16 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 19 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      190.1
+78:        Time:        0.005        0.003      194.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:      968.571        0.025
+78: Performance:      545.644        0.044
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (80 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (43 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
@@ -90135,10 +90315,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 15 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      190.6
+78:        Time:        0.004        0.002      193.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:      863.796        0.028
+78: Performance:      719.822        0.033
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -90181,13 +90364,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 5 % of the run time was spent communicating energies,
+78: NOTE: 15 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      188.7
+78:        Time:        0.004        0.002      193.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1092.207        0.022
+78: Performance:      663.678        0.036
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -90232,10 +90415,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 16 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      188.9
+78:        Time:        0.004        0.002      192.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1082.705        0.022
+78: Performance:      785.790        0.031
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -90281,10 +90467,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 15 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      190.2
+78:        Time:        0.004        0.002      192.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1107.622        0.022
+78: Performance:      770.652        0.031
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 78: 
@@ -90330,10 +90519,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 15 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      189.0
+78:        Time:        0.004        0.002      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1061.256        0.023
+78: Performance:      742.195        0.032
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 78: 
@@ -90379,22 +90571,22 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 15 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      163.3
+78:        Time:        0.004        0.002      192.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:      948.440        0.025
+78: Performance:      773.750        0.031
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (53 ms)
-78: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (2390 ms total)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (38 ms)
+78: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (919 ms total)
 78: 
 78: [----------] Global test environment tear-down
-78: [==========] 25 tests from 1 test suite ran. (2397 ms total)
+78: [==========] 25 tests from 1 test suite ran. (934 ms total)
 78: [  PASSED  ] 25 tests.
-78/85 Test #78: MdrunCoordinationCouplingTests2Ranks ......   Passed    2.41 sec
+78/85 Test #78: MdrunCoordinationCouplingTests2Ranks ......   Passed    0.95 sec
 test 79
       Start 79: MdrunCoordinationConstraintsTests1Rank
 
@@ -90458,9 +90650,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.1
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1841.732        0.013
+79: Performance:     1821.045        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -90514,9 +90706,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1975.182        0.012
+79: Performance:     2109.070        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -90582,7 +90774,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2628.240        0.009
+79: Performance:     2435.017        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -90647,9 +90839,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1901.418        0.013
+79: Performance:     2258.282        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 79: 
@@ -90714,9 +90906,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2486.115        0.010
+79: Performance:     2291.888        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 79: 
@@ -90781,12 +90973,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.0
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2298.729        0.010
+79: Performance:     2137.611        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (766 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (804 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -90841,9 +91033,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1774.876        0.014
+79: Performance:     1600.570        0.015
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -90897,9 +91089,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2019.867        0.012
+79: Performance:     2043.993        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -90955,9 +91147,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       93.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2492.150        0.010
+79: Performance:     2192.382        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -91014,9 +91206,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.5
+79:        Time:        0.001        0.001       94.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2088.337        0.011
+79: Performance:     2119.957        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 79: 
@@ -91073,9 +91265,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.6
+79:        Time:        0.001        0.001       94.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2267.425        0.011
+79: Performance:     2111.238        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 79: 
@@ -91132,12 +91324,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.8
+79:        Time:        0.001        0.001       94.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2228.869        0.011
+79: Performance:     2173.816        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (734 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (758 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -91192,9 +91384,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.1
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1773.854        0.014
+79: Performance:     1710.801        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -91248,9 +91440,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2119.227        0.011
+79: Performance:     1893.237        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -91306,9 +91498,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       94.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2530.018        0.009
+79: Performance:     2261.598        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -91365,9 +91557,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       94.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2033.199        0.012
+79: Performance:     2188.488        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 79: 
@@ -91424,9 +91616,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.4
+79:        Time:        0.001        0.001       94.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2312.535        0.010
+79: Performance:     2099.725        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 79: 
@@ -91483,12 +91675,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.001        0.001       94.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2286.783        0.010
+79: Performance:     2186.158        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (726 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (750 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -91539,9 +91731,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.3
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1883.398        0.013
+79: Performance:     1784.128        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -91591,9 +91783,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2197.857        0.011
+79: Performance:     2193.944        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -91653,9 +91845,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.2
+79:        Time:        0.001        0.001       94.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2550.970        0.009
+79: Performance:     2374.940        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -91716,9 +91908,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.002        0.002       97.4
+79:        Time:        0.001        0.001       94.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:      702.062        0.034
+79: Performance:     2089.045        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 79: 
@@ -91779,9 +91971,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.3
+79:        Time:        0.001        0.001       94.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2129.483        0.011
+79: Performance:     2247.572        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 79: 
@@ -91842,12 +92034,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       94.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2403.665        0.010
+79: Performance:     2186.934        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (795 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (747 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -91898,9 +92090,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1821.583        0.013
+79: Performance:     1735.867        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -91950,9 +92142,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1332.885        0.018
+79: Performance:     2029.850        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -92004,9 +92196,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.3
+79:        Time:        0.001        0.001       94.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2533.139        0.009
+79: Performance:     2201.785        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -92059,9 +92251,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.002        0.002       97.1
+79:        Time:        0.001        0.001       94.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:      861.381        0.028
+79: Performance:     2169.987        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 79: 
@@ -92114,9 +92306,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.0
+79:        Time:        0.001        0.001       94.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1004.827        0.024
+79: Performance:     2146.548        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 79: 
@@ -92169,12 +92361,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       94.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2187.711        0.011
+79: Performance:     2240.216        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (772 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (748 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -92225,9 +92417,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.002       97.3
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:      958.698        0.025
+79: Performance:     1701.351        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -92279,7 +92471,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2061.089        0.012
+79: Performance:     2174.583        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -92331,9 +92523,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.3
+79:        Time:        0.001        0.001       94.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2488.123        0.010
+79: Performance:     2346.893        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -92386,9 +92578,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2413.080        0.010
+79: Performance:     2163.890        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 79: 
@@ -92441,9 +92633,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       94.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2352.269        0.010
+79: Performance:     2236.962        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 79: 
@@ -92496,12 +92688,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.5
+79:        Time:        0.001        0.001       94.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2333.558        0.010
+79: Performance:     2142.070        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (777 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (736 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -92552,9 +92744,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1790.350        0.013
+79: Performance:     1697.133        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -92604,9 +92796,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.002       34.2
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:      682.387        0.035
+79: Performance:     1867.979        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -92666,9 +92858,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2336.213        0.010
+79: Performance:     2228.869        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -92729,9 +92921,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2246.752        0.011
+79: Performance:     2076.371        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 79: 
@@ -92792,9 +92984,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2208.890        0.011
+79: Performance:     2187.711        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 79: 
@@ -92855,12 +93047,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2244.296        0.011
+79: Performance:     2130.219        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (798 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (757 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -92911,9 +93103,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.1
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1711.276        0.014
+79: Performance:     1674.074        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -92963,9 +93155,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1937.294        0.012
+79: Performance:     1920.385        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -93017,9 +93209,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2303.026        0.010
+79: Performance:     2194.725        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -93072,9 +93264,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2150.294        0.011
+79: Performance:     2068.007        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 79: 
@@ -93127,9 +93319,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1998.895        0.012
+79: Performance:     2048.070        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 79: 
@@ -93182,12 +93374,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2160.854        0.011
+79: Performance:     2090.463        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (781 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (741 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -93238,9 +93430,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.6
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1722.761        0.014
+79: Performance:     1644.579        0.015
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -93290,9 +93482,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.3
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1910.262        0.013
+79: Performance:     1968.870        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -93344,9 +93536,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2280.857        0.011
+79: Performance:     2191.602        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -93399,9 +93591,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2160.096        0.011
+79: Performance:     1972.021        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 79: 
@@ -93454,9 +93646,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2130.219        0.011
+79: Performance:     2108.348        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 79: 
@@ -93509,12 +93701,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2116.315        0.011
+79: Performance:     2158.582        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (803 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (740 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -93569,9 +93761,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.9
+79:        Time:        0.001        0.001       98.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1439.055        0.017
+79: Performance:     1317.774        0.018
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -93627,7 +93819,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1565.987        0.015
+79: Performance:     1589.011        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -93691,9 +93883,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.3
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1663.227        0.014
+79: Performance:     1767.746        0.014
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -93758,9 +93950,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       97.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1716.521        0.014
+79: Performance:     1710.801        0.014
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 79: 
@@ -93825,9 +94017,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.002        0.002       98.4
+79:        Time:        0.001        0.001       97.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:      644.144        0.037
+79: Performance:     1651.191        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 79: 
@@ -93892,12 +94084,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       97.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1489.865        0.016
+79: Performance:     1649.864        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (795 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (737 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -93952,9 +94144,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.9
+79:        Time:        0.001        0.001       98.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1056.706        0.023
+79: Performance:     1335.196        0.018
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -94008,9 +94200,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.3
+79:        Time:        0.001        0.001       97.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1563.602        0.015
+79: Performance:     1533.249        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -94066,9 +94258,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.002        0.002       98.6
+79:        Time:        0.001        0.001       97.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:      605.821        0.040
+79: Performance:     1613.988        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -94125,9 +94317,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.002        0.003       98.7
+79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:      586.109        0.041
+79: Performance:     1506.258        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 79: 
@@ -94186,7 +94378,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1594.769        0.015
+79: Performance:     1545.170        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 79: 
@@ -94243,12 +94435,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.5
+79:        Time:        0.001        0.001       97.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1615.682        0.015
+79: Performance:     1498.563        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (831 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (742 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -94299,9 +94491,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.1
+79:        Time:        0.001        0.001       97.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1453.656        0.017
+79: Performance:     1303.553        0.018
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -94353,7 +94545,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1514.776        0.016
+79: Performance:     1512.916        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -94413,9 +94605,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.002        0.002       98.2
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:      621.278        0.039
+79: Performance:     1704.647        0.014
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -94476,9 +94668,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.4
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1665.025        0.014
+79: Performance:     1593.944        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 79: 
@@ -94539,9 +94731,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1696.199        0.014
+79: Performance:     1586.555        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 79: 
@@ -94602,12 +94794,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1689.222        0.014
+79: Performance:     1614.835        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (792 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (739 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -94660,7 +94852,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1385.960        0.017
+79: Performance:     1300.801        0.018
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -94710,9 +94902,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1537.842        0.016
+79: Performance:     1415.578        0.017
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -94764,9 +94956,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       88.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1651.191        0.015
+79: Performance:     1463.324        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -94821,7 +95013,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1559.644        0.015
+79: Performance:     1554.136        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 79: 
@@ -94876,7 +95068,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1638.892        0.015
+79: Performance:     1543.622        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 79: 
@@ -94929,18 +95121,18 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.003        0.003       98.2
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:      491.040        0.049
+79: Performance:     1475.238        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (791 ms)
-79: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10168 ms total)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (743 ms)
+79: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (9748 ms total)
 79: 
 79: [----------] Global test environment tear-down
-79: [==========] 13 tests from 1 test suite ran. (10176 ms total)
+79: [==========] 13 tests from 1 test suite ran. (9762 ms total)
 79: [  PASSED  ] 13 tests.
-79/85 Test #79: MdrunCoordinationConstraintsTests1Rank ....   Passed   10.19 sec
+79/85 Test #79: MdrunCoordinationConstraintsTests1Rank ....   Passed    9.79 sec
 test 80
       Start 80: MdrunCoordinationConstraintsTests2Ranks
 
@@ -95008,19 +95200,19 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.3%.
-80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 7.3%.
+80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.4%.
 80: 
 80: 
-80: NOTE: 24 % of the run time was spent communicating energies,
+80: NOTE: 22 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.9
+80:        Time:        0.003        0.001      194.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1462.282        0.016
+80: Performance:     1073.742        0.022
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -95078,19 +95270,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.9%.
-80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 12.5%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 5.6%.
 80: 
+80: NOTE: 5.6 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.2
+80:        Time:        0.002        0.001      193.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1703.704        0.014
+80: Performance:     1205.242        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -95158,19 +95355,28 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.8%.
-80:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 14.3%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 6.4%.
+80: 
+80: NOTE: 6.4 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
+80: NOTE: 11 % of the run time was spent in domain decomposition,
+80:       5 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
 80: 
-80: NOTE: 26 % of the run time was spent communicating energies,
+80: NOTE: 23 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.6
+80:        Time:        0.002        0.001      190.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     2032.528        0.012
+80: Performance:     1258.934        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -95239,19 +95445,28 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.8%.
-80:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 18.3%.
+80:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 7.4%.
+80: 
+80: NOTE: 7.4 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
+80: NOTE: 11 % of the run time was spent in domain decomposition,
+80:       5 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 21 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.4
+80:        Time:        0.002        0.001      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1896.443        0.013
+80: Performance:     1361.758        0.018
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: 
@@ -95320,19 +95535,28 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.8%.
-80:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
-80: 
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 18.1%.
+80:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 7.3%.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 7.3 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
+80: 
+80: NOTE: 11 % of the run time was spent in domain decomposition,
+80:       5 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
+80: 
+80: NOTE: 21 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.3
+80:        Time:        0.002        0.001      192.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1810.874        0.013
+80: Performance:     1365.682        0.018
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: 
@@ -95401,22 +95625,31 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.7%.
-80:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 17.7%.
+80:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 7.2%.
 80: 
+80: NOTE: 7.2 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent in domain decomposition,
+80:       5 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
+80: 
+80: NOTE: 22 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.5
+80:        Time:        0.002        0.001      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1966.984        0.012
+80: Performance:     1288.288        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (918 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (870 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -95475,19 +95708,23 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.8%.
-80:  The balanceable part of the MD step is 36%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 8.6%.
+80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.2%.
 80: 
 80: 
-80: NOTE: 85 % of the run time was spent communicating energies,
+80: NOTE: 11 % of the run time was spent in domain decomposition,
+80:       4 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
+80: 
+80: NOTE: 21 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.011        0.006      197.3
+80:        Time:        0.003        0.001      192.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:      266.157        0.090
+80: Performance:     1063.088        0.023
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -95545,19 +95782,23 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.9%.
-80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 10.4%.
+80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.9%.
 80: 
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 11 % of the run time was spent in domain decomposition,
+80:       4 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
+80: 
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.8
+80:        Time:        0.002        0.001      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1768.761        0.014
+80: Performance:     1192.296        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -95617,16 +95858,28 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 6.4%.
-80:  The balanceable part of the MD step is 5%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 13.1%.
+80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 6.0%.
+80: 
+80: NOTE: 6.0 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
+80: 
+80: NOTE: 10 % of the run time was spent in domain decomposition,
+80:       5 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
 80: 
+80: NOTE: 24 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.010        0.005      198.0
+80:        Time:        0.002        0.001      192.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:      296.097        0.081
+80: Performance:     1265.139        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -95687,19 +95940,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 4.5%.
-80:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.9%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 13.7%.
+80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 6.3%.
 80: 
+80: NOTE: 6.3 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.4
+80:        Time:        0.002        0.001      192.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1625.272        0.015
+80: Performance:     1283.858        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 80: 
@@ -95760,19 +96018,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.8%.
-80:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 13.9%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 6.3%.
 80: 
+80: NOTE: 6.3 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.0
+80:        Time:        0.002        0.001      192.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1824.010        0.013
+80: Performance:     1249.613        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 80: 
@@ -95834,25 +96097,21 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.6%.
-80:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
-80: 
+80:  Average load imbalance: 2.6%.
+80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 80: 
-80: NOTE: 27 % of the run time was spent in domain decomposition,
-80:       3 % of the run time was spent in pair search,
-80:       you might want to increase nstlist (this has no effect on accuracy)
 80: 
-80: NOTE: 23 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.2
+80:        Time:        0.002        0.001      189.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1348.051        0.018
+80: Performance:     1748.927        0.014
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (956 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (793 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -95911,19 +96170,19 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.8%.
-80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 7.5%.
+80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.8%.
 80: 
 80: 
-80: NOTE: 24 % of the run time was spent communicating energies,
+80: NOTE: 22 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.3
+80:        Time:        0.002        0.001      193.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1480.023        0.016
+80: Performance:     1198.792        0.020
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -95981,19 +96240,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.9%.
-80:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 12.0%.
+80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 5.7%.
 80: 
+80: NOTE: 5.7 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.5
+80:        Time:        0.002        0.001      192.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1713.894        0.014
+80: Performance:     1208.908        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -96053,19 +96317,28 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.3%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 13.5%.
 80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+80:  Part of the total run time spent waiting due to load imbalance: 5.9%.
+80: 
+80: NOTE: 5.9 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
+80: NOTE: 13 % of the run time was spent in domain decomposition,
+80:       5 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
 80: 
-80: NOTE: 27 % of the run time was spent communicating energies,
+80: NOTE: 23 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.1
+80:        Time:        0.002        0.001      192.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1911.151        0.013
+80: Performance:     1209.382        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -96126,19 +96399,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.4%.
-80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 13.8%.
+80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 6.5%.
 80: 
+80: NOTE: 6.5 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.0
+80:        Time:        0.002        0.001      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1752.160        0.014
+80: Performance:     1179.287        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 80: 
@@ -96199,19 +96477,28 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.1%.
-80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 13.5%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 6.1%.
 80: 
+80: NOTE: 6.1 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent in domain decomposition,
+80:       5 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
+80: 
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.6
+80:        Time:        0.002        0.001      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1748.927        0.014
+80: Performance:     1237.688        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 80: 
@@ -96272,26 +96559,27 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.5%.
-80:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.2%.
-80: 
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 13.2%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 6.0%.
 80: 
-80: NOTE: 10 % of the run time was spent in domain decomposition,
-80:       4 % of the run time was spent in pair search,
-80:       you might want to increase nstlist (this has no effect on accuracy)
+80: NOTE: 6.0 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.1
+80:        Time:        0.002        0.001      192.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1717.239        0.014
+80: Performance:     1188.042        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1164 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (794 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -96344,10 +96632,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.8
+80:        Time:        0.003        0.001      193.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1509.025        0.016
+80: Performance:     1122.046        0.021
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -96399,10 +96690,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 9 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      196.0
+80:        Time:        0.002        0.001      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      648.552        0.037
+80: Performance:     1272.850        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -96464,10 +96758,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 6 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.1
+80:        Time:        0.002        0.001      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1958.542        0.012
+80: Performance:     1389.712        0.017
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -96530,10 +96827,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 18 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.8
+80:        Time:        0.003        0.001      193.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1822.931        0.013
+80: Performance:     1122.762        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 80: 
@@ -96596,10 +96896,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 6 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.9
+80:        Time:        0.002        0.001      192.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1788.012        0.013
+80: Performance:     1285.600        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 80: 
@@ -96662,17 +96965,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 29 % of the run time was spent in domain decomposition,
-80:       2 % of the run time was spent in pair search,
-80:       you might want to increase nstlist (this has no effect on accuracy)
+80: NOTE: 6 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.1
+80:        Time:        0.002        0.001      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1348.937        0.018
+80: Performance:     1269.179        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1010 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (795 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -96725,13 +97027,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 5 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.5
+80:        Time:        0.003        0.001      193.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1392.382        0.017
+80: Performance:     1104.346        0.022
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -96783,10 +97085,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 6 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      185.6
+80:        Time:        0.002        0.001      190.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1610.402        0.015
+80: Performance:     1527.546        0.016
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -96840,10 +97145,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.5
+80:        Time:        0.002        0.001      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1895.567        0.013
+80: Performance:     1314.540        0.018
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -96898,10 +97206,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.1
+80:        Time:        0.002        0.001      192.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1601.818        0.015
+80: Performance:     1282.388        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 80: 
@@ -96956,10 +97267,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.4
+80:        Time:        0.002        0.001      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1871.668        0.013
+80: Performance:     1273.245        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 80: 
@@ -97014,13 +97328,16 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.8
+80:        Time:        0.002        0.001      191.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1807.686        0.013
+80: Performance:     1285.600        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1238 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (793 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -97073,10 +97390,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.7
+80:        Time:        0.003        0.001      193.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1515.335        0.016
+80: Performance:     1082.040        0.022
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -97128,10 +97448,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 9 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.5
+80:        Time:        0.002        0.001      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1732.450        0.014
+80: Performance:     1196.464        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -97185,13 +97508,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 5 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.4
+80:        Time:        0.002        0.001      192.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1974.233        0.012
+80: Performance:     1234.959        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -97246,10 +97569,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.0
+80:        Time:        0.002        0.001      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1789.570        0.013
+80: Performance:     1248.347        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 80: 
@@ -97304,10 +97630,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
 80:        Time:        0.002        0.001      188.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1681.385        0.014
+80: Performance:     1228.066        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 80: 
@@ -97362,13 +97691,16 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.9
+80:        Time:        0.002        0.001      192.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1923.082        0.012
+80: Performance:     1153.237        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1069 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (797 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -97421,10 +97753,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 7 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.8
+80:        Time:        0.003        0.001      194.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1436.371        0.017
+80: Performance:     1039.412        0.023
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -97476,10 +97811,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.8
+80:        Time:        0.002        0.001      190.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1604.739        0.015
+80: Performance:     1137.270        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -97542,9 +97880,9 @@
 80: Writing final coordinates.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.005        0.002      195.9
+80:        Time:        0.002        0.001      193.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:      617.325        0.039
+80: Performance:     1233.723        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -97608,9 +97946,9 @@
 80: Writing final coordinates.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.4
+80:        Time:        0.002        0.001      193.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1783.870        0.013
+80: Performance:     1173.446        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 80: 
@@ -97674,9 +98012,9 @@
 80: Writing final coordinates.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      190.2
+80:        Time:        0.002        0.001      193.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1864.586        0.013
+80: Performance:     1180.756        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 80: 
@@ -97740,12 +98078,12 @@
 80: Writing final coordinates.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.0
+80:        Time:        0.002        0.001      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1815.143        0.013
+80: Performance:     1230.765        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1285 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (802 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -97798,10 +98136,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 7 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.9
+80:        Time:        0.003        0.001      194.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1385.181        0.017
+80: Performance:      991.725        0.024
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -97853,10 +98194,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.5
+80:        Time:        0.003        0.001      193.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1636.497        0.015
+80: Performance:     1126.045        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -97910,10 +98254,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 7 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.6
+80:        Time:        0.002        0.001      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1770.286        0.014
+80: Performance:     1146.157        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -97968,10 +98315,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 7 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.4
+80:        Time:        0.003        0.001      193.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1753.406        0.014
+80: Performance:     1112.121        0.022
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 80: 
@@ -98026,10 +98376,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 7 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.1
+80:        Time:        0.002        0.001      193.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1751.164        0.014
+80: Performance:     1143.392        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 80: 
@@ -98084,13 +98437,16 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 7 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.7
+80:        Time:        0.002        0.001      193.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1691.309        0.014
+80: Performance:     1145.092        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (959 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (801 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -98143,10 +98499,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 7 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.3
+80:        Time:        0.003        0.001      194.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1270.356        0.019
+80: Performance:     1051.027        0.023
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -98198,10 +98557,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 7 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.6
+80:        Time:        0.003        0.001      193.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1629.140        0.015
+80: Performance:     1037.312        0.023
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -98255,10 +98617,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.3
+80:        Time:        0.002        0.001      193.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1857.279        0.013
+80: Performance:     1183.137        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -98313,10 +98678,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 7 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.3
+80:        Time:        0.002        0.001      193.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1759.416        0.014
+80: Performance:     1167.332        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 80: 
@@ -98371,10 +98739,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 7 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.5
+80:        Time:        0.003        0.001      193.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1720.116        0.014
+80: Performance:     1092.304        0.022
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 80: 
@@ -98429,16 +98800,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 11 % of the run time was spent communicating energies,
+80: NOTE: 7 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.0
+80:        Time:        0.002        0.001      193.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1267.612        0.019
+80: Performance:     1205.950        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (863 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (804 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -98497,19 +98868,19 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.6%.
-80:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 7.0%.
+80:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.9%.
 80: 
 80: 
-80: NOTE: 5 % of the run time was spent communicating energies,
+80: NOTE: 11 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.4
+80:        Time:        0.004        0.002      193.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      967.278        0.025
+80: Performance:      750.926        0.032
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -98567,19 +98938,19 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.0%.
-80:  The balanceable part of the MD step is 60%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 8.7%.
+80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.6%.
 80: 
 80: 
-80: NOTE: 6 % of the run time was spent communicating energies,
+80: NOTE: 11 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.2
+80:        Time:        0.003        0.002      191.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1208.552        0.020
+80: Performance:      815.595        0.029
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -98647,16 +99018,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.1%.
-80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 13.8%.
+80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 6.8%.
 80: 
+80: NOTE: 6.8 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
+80: 
+80: NOTE: 6 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.9
+80:        Time:        0.003        0.002      191.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1272.718        0.019
+80: Performance:      929.620        0.026
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -98725,16 +99104,21 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.8%.
-80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 14.2%.
+80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 6.7%.
 80: 
+80: NOTE: 6.7 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.5
+80:        Time:        0.003        0.002      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1285.197        0.019
+80: Performance:      891.483        0.027
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 80: 
@@ -98803,16 +99187,21 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.6%.
-80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 14.4%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 6.4%.
 80: 
+80: NOTE: 6.4 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.6
+80:        Time:        0.003        0.002      191.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1220.282        0.020
+80: Performance:      905.171        0.027
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 80: 
@@ -98881,19 +99270,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.9%.
-80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 14.6%.
+80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 6.7%.
 80: 
+80: NOTE: 6.7 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.8
+80:        Time:        0.003        0.002      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1266.179        0.019
+80: Performance:      912.410        0.026
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (851 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (804 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -98952,19 +99346,19 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.5%.
-80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 7.1%.
+80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.9%.
 80: 
 80: 
-80: NOTE: 5 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.6
+80:        Time:        0.004        0.002      193.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:      857.842        0.028
+80: Performance:      728.547        0.033
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -99022,19 +99416,19 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.3%.
-80:  The balanceable part of the MD step is 60%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 8.7%.
+80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.5%.
 80: 
 80: 
-80: NOTE: 6 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.5
+80:        Time:        0.004        0.002      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1119.294        0.021
+80: Performance:      775.356        0.031
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -99094,19 +99488,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.0%.
-80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 10.1%.
+80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 5.3%.
 80: 
+80: NOTE: 5.3 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 6 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.1
+80:        Time:        0.003        0.002      192.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1136.012        0.021
+80: Performance:      857.305        0.028
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -99167,19 +99566,19 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.7%.
-80:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 9.6%.
+80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 5.0%.
 80: 
 80: 
 80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.1
+80:        Time:        0.004        0.002      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      843.744        0.028
+80: Performance:      775.356        0.031
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: 
@@ -99240,19 +99639,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.2%.
-80:  The balanceable part of the MD step is 35%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 10.1%.
+80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 5.2%.
 80: 
+80: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
 80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.2
+80:        Time:        0.003        0.002      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      950.416        0.025
+80: Performance:      811.833        0.030
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: 
@@ -99313,22 +99717,27 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.9%.
-80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 12.7%.
+80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 6.7%.
 80: 
+80: NOTE: 6.7 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 5 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.9
+80:        Time:        0.004        0.002      192.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1129.245        0.021
+80: Performance:      797.591        0.030
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (862 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (803 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -99381,10 +99790,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.3
+80:        Time:        0.004        0.002      191.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      993.564        0.024
+80: Performance:      719.317        0.033
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -99436,13 +99848,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 5 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.4
+80:        Time:        0.003        0.002      191.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1112.021        0.022
+80: Performance:      825.153        0.029
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -99504,10 +99916,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 6 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      187.7
+80:        Time:        0.003        0.002      190.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1282.522        0.019
+80: Performance:      864.705        0.028
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -99570,10 +99985,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 6 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      183.1
+80:        Time:        0.003        0.002      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1162.267        0.021
+80: Performance:      873.471        0.027
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 80: 
@@ -99636,10 +100054,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 5 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      187.7
+80:        Time:        0.003        0.002      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1157.680        0.021
+80: Performance:      838.861        0.029
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 80: 
@@ -99702,13 +100123,16 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 5 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      187.8
+80:        Time:        0.003        0.002      191.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1209.620        0.020
+80: Performance:      820.373        0.029
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (874 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (802 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -99761,13 +100185,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 7 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      189.7
+80:        Time:        0.004        0.002      191.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      913.222        0.026
+80: Performance:      734.541        0.033
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -99819,13 +100243,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 5 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      188.9
+80:        Time:        0.004        0.002      191.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1027.879        0.023
+80: Performance:      770.219        0.031
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -99879,13 +100303,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 5 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      187.3
+80:        Time:        0.003        0.002      190.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1165.124        0.021
+80: Performance:      815.271        0.029
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -99940,10 +100364,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      187.6
+80:        Time:        0.004        0.002      191.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1131.318        0.021
+80: Performance:      769.834        0.031
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 80: 
@@ -99998,10 +100425,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      187.8
+80:        Time:        0.003        0.002      191.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1202.067        0.020
+80: Performance:      833.301        0.029
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 80: 
@@ -100056,22 +100486,22 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 5 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.7
+80:        Time:        0.003        0.002      191.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1152.698        0.021
+80: Performance:      814.140        0.029
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (902 ms)
-80: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (12956 ms total)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (813 ms)
+80: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10479 ms total)
 80: 
 80: [----------] Global test environment tear-down
-80: [==========] 13 tests from 1 test suite ran. (12964 ms total)
+80: [==========] 13 tests from 1 test suite ran. (10494 ms total)
 80: [  PASSED  ] 13 tests.
-80/85 Test #80: MdrunCoordinationConstraintsTests2Ranks ...   Passed   12.98 sec
+80/85 Test #80: MdrunCoordinationConstraintsTests2Ranks ...   Passed   10.52 sec
 test 81
       Start 81: MdrunFEPTests
 
@@ -100125,7 +100555,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to -1378387149
+81: Setting the LD random seed to -907876297
 81: 
 81: Generated 153 of the 153 non-bonded parameter combinations
 81: 
@@ -100164,12 +100594,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.122        0.061      199.7
+81:        Time:        0.094        0.047      199.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:       29.589        0.811
+81: Performance:       38.409        0.625
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         trr version: GMX_trn_file (single precision)
-81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (10315 ms)
+81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9895 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]:
@@ -100214,7 +100644,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to 2059368223
+81: Setting the LD random seed to -9726021
 81: 
 81: Generated 153 of the 153 non-bonded parameter combinations
 81: 
@@ -100253,11 +100683,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.099        0.050      199.7
+81:        Time:        0.091        0.045      199.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:       36.495        0.658
+81: Performance:       40.011        0.600
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (149 ms)
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (118 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]:
@@ -100310,7 +100740,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to -151070209
+81: Setting the LD random seed to 1056931831
 81: 
 81: Generated 153 of the 153 non-bonded parameter combinations
 81: 
@@ -100349,11 +100779,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.080        0.040      199.7
+81:        Time:        0.068        0.034      199.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:       45.222        0.531
+81: Performance:       53.367        0.450
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (127 ms)
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (107 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]:
@@ -100392,7 +100822,7 @@
 81:   neutralize your system with counter ions, possibly in combination with a
 81:   physiological salt concentration.
 81: 
-81: Setting the LD random seed to -1208002566
+81: Setting the LD random seed to 1241217019
 81: 
 81: Generated 171 of the 171 non-bonded parameter combinations
 81: 
@@ -100475,11 +100905,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.241        0.121      199.9
+81:        Time:        0.081        0.040      199.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:       15.041        1.596
+81: Performance:       44.812        0.536
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12340 ms)
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12277 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]:
@@ -100532,7 +100962,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to -1224736806
+81: Setting the LD random seed to -1084491273
 81: 
 81: Generated 190 of the 190 non-bonded parameter combinations
 81: 
@@ -100580,11 +101010,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.117        0.059      199.8
+81:        Time:        0.078        0.039      199.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:       30.955        0.775
+81: Performance:       46.251        0.519
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (99 ms)
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (54 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]:
@@ -100634,7 +101064,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 100 steps,      0.1 ps.
-81: Setting the LD random seed to -1738259457
+81: Setting the LD random seed to -453120284
 81: 
 81: Generated 153 of the 153 non-bonded parameter combinations
 81: 
@@ -100673,11 +101103,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.200        0.100      199.9
+81:        Time:        0.283        0.142      199.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:       87.419        0.275
+81: Performance:       61.670        0.389
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Reading energy frame     30 time    0.030         
Reading energy frame     40 time    0.040         
Reading energy frame     50 time    0.050         
Reading energy frame     60 time    0.060         
Reading energy frame     70 time    0.070         
Reading energy frame     80 time    0.080         
Reading energy frame     90 time    0.090         
Reading energy frame    100 time    0.100         
Last energy frame read 100 time    0.100         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (174 ms)
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Reading energy frame     30 time    0.030         
Reading energy frame     40 time    0.040         
Reading energy frame     50 time    0.050         
Reading energy frame     60 time    0.060         
Reading energy frame     70 time    0.070         
Reading energy frame     80 time    0.080         
Reading energy frame     90 time    0.090         
Reading energy frame    100 time    0.100         
Last energy frame read 100 time    0.100         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (216 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s
 81: 
 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]:
@@ -100757,7 +101187,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to -12617826
+81: Setting the LD random seed to -17304225
 81: 
 81: Generated 136 of the 136 non-bonded parameter combinations
 81: 
@@ -100794,11 +101224,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.126        0.063      199.8
+81:        Time:        0.073        0.037      199.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:       28.795        0.833
+81: Performance:       49.620        0.484
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (148 ms)
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (108 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s
 81: 
 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]:
@@ -100884,7 +101314,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to 930611133
+81: Setting the LD random seed to -134499361
 81: 
 81: Generated 136 of the 136 non-bonded parameter combinations
 81: 
@@ -100921,11 +101351,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.065        0.032      199.6
+81:        Time:        0.101        0.051      199.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:       56.064        0.428
+81: Performance:       35.889        0.669
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (115 ms)
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (124 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s
 81: 
 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]:
@@ -100965,7 +101395,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to 1866330205
+81: Setting the LD random seed to 1870135194
 81: 
 81: Generated 136 of the 136 non-bonded parameter combinations
 81: 
@@ -101002,11 +101432,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.020        0.010      198.9
+81:        Time:        0.030        0.015      199.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:      181.726        0.132
+81: Performance:      120.313        0.199
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (80 ms)
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (86 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s
 81: 
 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]:
@@ -101044,11 +101474,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.018        0.009      198.7
+81:        Time:        0.037        0.019      199.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:      201.770        0.119
+81: Performance:       97.367        0.246
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Setting the LD random seed to -3235905
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Setting the LD random seed to -269812099
 81: 
 81: Generated 136 of the 136 non-bonded parameter combinations
 81: 
@@ -101081,7 +101511,7 @@
 81: Estimate for the relative computational load of the PME mesh part: 0.90
 81: 
 81: This run will generate roughly 0 Mb of data
-81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (79 ms)
+81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (89 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]:
@@ -101129,7 +101559,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to -15761564
+81: Setting the LD random seed to -36962305
 81: 
 81: Generated 136 of the 136 non-bonded parameter combinations
 81: 
@@ -101166,11 +101596,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.043        0.022      199.5
+81:        Time:        0.087        0.044      199.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:       84.138        0.285
+81: Performance:       41.507        0.578
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (91 ms)
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (115 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]:
@@ -101218,7 +101648,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to -294420897
+81: Setting the LD random seed to 2145202063
 81: 
 81: Generated 136 of the 136 non-bonded parameter combinations
 81: 
@@ -101255,17 +101685,17 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.040        0.020      199.4
+81:        Time:        0.042        0.021      199.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:       90.785        0.264
+81: Performance:       85.961        0.279
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (90 ms)
-81: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23812 ms total)
+81: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23285 ms total)
 81: 
 81: [----------] Global test environment tear-down
-81: [==========] 12 tests from 1 test suite ran. (23819 ms total)
+81: [==========] 12 tests from 1 test suite ran. (23300 ms total)
 81: [  PASSED  ] 12 tests.
-81/85 Test #81: MdrunFEPTests .............................   Passed   23.83 sec
+81/85 Test #81: MdrunFEPTests .............................   Passed   23.32 sec
 test 82
       Start 82: MdrunPullTests
 
@@ -101321,15 +101751,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 15 % of the run time was spent in pair search,
+82: NOTE: 18 % of the run time was spent in pair search,
 82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.049        0.025      199.2
+82:        Time:        0.035        0.018      199.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:       73.848        0.325
+82: Performance:      102.455        0.234
 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (188 ms)
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (189 ms)
 82: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/1
 82: Generating 1-4 interactions: fudge = 0.5
 82: Pull group 1 'r_1' has 3 atoms
@@ -101376,15 +101806,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 14 % of the run time was spent in pair search,
+82: NOTE: 17 % of the run time was spent in pair search,
 82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.049        0.024      199.4
+82:        Time:        0.034        0.017      199.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:       74.128        0.324
+82: Performance:      104.884        0.229
 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (206 ms)
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (151 ms)
 82: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/2
 82: Generating 1-4 interactions: fudge = 0.5
 82: Pull group 1 'r_1' has 3 atoms
@@ -101434,15 +101864,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 15 % of the run time was spent in pair search,
+82: NOTE: 17 % of the run time was spent in pair search,
 82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.040        0.020      199.5
+82:        Time:        0.034        0.017      199.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:       89.629        0.268
+82: Performance:      105.033        0.229
 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (174 ms)
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (149 ms)
 82: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/3
 82: Generating 1-4 interactions: fudge = 0.5
 82: Pull group 1 'r_1' has 3 atoms
@@ -101491,21 +101921,21 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 15 % of the run time was spent in pair search,
+82: NOTE: 16 % of the run time was spent in pair search,
 82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.040        0.020      199.3
+82:        Time:        0.034        0.017      199.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:       91.340        0.263
+82: Performance:      105.163        0.228
 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (157 ms)
-82: [----------] 4 tests from PullTest/PullIntegrationTest (727 ms total)
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (149 ms)
+82: [----------] 4 tests from PullTest/PullIntegrationTest (640 ms total)
 82: 
 82: [----------] Global test environment tear-down
-82: [==========] 4 tests from 1 test suite ran. (739 ms total)
+82: [==========] 4 tests from 1 test suite ran. (656 ms total)
 82: [  PASSED  ] 4 tests.
-82/85 Test #82: MdrunPullTests ............................   Passed    0.76 sec
+82/85 Test #82: MdrunPullTests ............................   Passed    0.68 sec
 test 83
       Start 83: MdrunRotationTests
 
@@ -101548,7 +101978,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to 1609773055
+83: Setting the LD random seed to -205636131
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -101565,13 +101995,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.006        0.003      195.8
+83:        Time:        0.007        0.004      195.2
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1374.885        0.017
+83: Performance:     1281.480        0.019
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (14 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (16 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1
 83: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -101604,7 +102034,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -18415902
+83: Setting the LD random seed to -67244129
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -101621,13 +102051,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.003        0.001      192.1
+83:        Time:        0.004        0.002      193.7
 83:                  (ns/day)    (hour/ns)
-83: Performance:     3189.062        0.008
+83: Performance:     2342.928        0.010
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (10 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (12 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2
 83: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -101660,7 +102090,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -676372481
+83: Setting the LD random seed to 1475836511
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -101677,13 +102107,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.003        0.001      193.2
+83:        Time:        0.003        0.001      191.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:     3093.773        0.008
+83: Performance:     3268.720        0.007
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (8 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (10 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3
 83: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -101716,7 +102146,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -268575811
+83: Setting the LD random seed to -1744830627
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -101732,17 +102162,14 @@
 83: 
 83: Writing final coordinates.
 83: 
-83: NOTE: 15 % of the run time was spent in pair search,
-83:       you might want to increase nstlist (this has no effect on accuracy)
-83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.060        0.030      199.4
+83:        Time:        0.003        0.002      193.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:      149.123        0.161
+83: Performance:     2856.043        0.008
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (43 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (9 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4
 83: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -101775,7 +102202,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -67108963
+83: Setting the LD random seed to 2012085566
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -101792,13 +102219,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.011        0.005      196.1
+83:        Time:        0.002        0.001      192.1
 83:                  (ns/day)    (hour/ns)
-83: Performance:      817.464        0.029
+83: Performance:     3922.600        0.006
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (17 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (8 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5
 83: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -101831,7 +102258,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -131233
+83: Setting the LD random seed to -1077968967
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -101848,13 +102275,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.004        0.002      191.5
+83:        Time:        0.002        0.001      192.3
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2386.546        0.010
+83: Performance:     4181.089        0.006
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (13 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (8 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6
 83: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -101887,7 +102314,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to 1069334199
+83: Setting the LD random seed to -542134539
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -101904,13 +102331,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.006        0.003      194.3
+83:        Time:        0.002        0.001      192.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1477.742        0.016
+83: Performance:     4461.214        0.005
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (16 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (7 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7
 83: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -101943,7 +102370,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -536895753
+83: Setting the LD random seed to 661891063
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -101960,13 +102387,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.004        0.002      192.2
+83:        Time:        0.002        0.001      192.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2366.169        0.010
+83: Performance:     4420.401        0.005
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (16 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (6 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8
 83: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -101999,7 +102426,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -570196098
+83: Setting the LD random seed to -101777505
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -102015,14 +102442,17 @@
 83: 
 83: Writing final coordinates.
 83: 
+83: NOTE: 15 % of the run time was spent in pair search,
+83:       you might want to increase nstlist (this has no effect on accuracy)
+83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.009        0.005      196.7
+83:        Time:        0.005        0.002      196.7
 83:                  (ns/day)    (hour/ns)
-83: Performance:      952.062        0.025
+83: Performance:     1915.447        0.013
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (22 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (8 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9
 83: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -102055,7 +102485,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to 510654335
+83: Setting the LD random seed to -1258309650
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -102072,13 +102502,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.009        0.004      196.9
+83:        Time:        0.004        0.002      196.5
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1014.054        0.024
+83: Performance:     2012.621        0.012
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (16 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (7 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10
 83: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -102111,7 +102541,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -1268940873
+83: Setting the LD random seed to -161482820
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -102128,13 +102558,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.007        0.004      196.9
+83:        Time:        0.004        0.002      196.3
 83:                  (ns/day)    (hour/ns)
-83: Performance:     1204.331        0.020
+83: Performance:     2249.244        0.011
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (20 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (7 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11
 83: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -102167,7 +102597,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to 1736441654
+83: Setting the LD random seed to 1006594047
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -102183,23 +102613,20 @@
 83: 
 83: Writing final coordinates.
 83: 
-83: NOTE: 13 % of the run time was spent in pair search,
-83:       you might want to increase nstlist (this has no effect on accuracy)
-83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.043        0.021      199.6
+83:        Time:        0.004        0.002      196.1
 83:                  (ns/day)    (hour/ns)
-83: Performance:      210.500        0.114
+83: Performance:     2470.718        0.010
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (34 ms)
-83: [----------] 12 tests from RotationWorks/RotationTest (236 ms total)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (7 ms)
+83: [----------] 12 tests from RotationWorks/RotationTest (111 ms total)
 83: 
 83: [----------] Global test environment tear-down
-83: [==========] 12 tests from 1 test suite ran. (252 ms total)
+83: [==========] 12 tests from 1 test suite ran. (126 ms total)
 83: [  PASSED  ] 12 tests.
-83/85 Test #83: MdrunRotationTests ........................   Passed    0.27 sec
+83/85 Test #83: MdrunRotationTests ........................   Passed    0.15 sec
 test 84
       Start 84: MdrunSimulatorComparison
 
@@ -102212,7 +102639,7 @@
 84: 
 84:   YOU HAVE 82 DISABLED TESTS
 84: 
-84/85 Test #84: MdrunSimulatorComparison ..................   Passed    0.02 sec
+84/85 Test #84: MdrunSimulatorComparison ..................   Passed    0.03 sec
 test 85
       Start 85: MdrunVirtualSiteTests
 
@@ -102280,24 +102707,24 @@
 85: 
 85: Dynamic load balancing report:
 85:  DLB was off during the run due to low measured imbalance.
-85:  Average load imbalance: 1.0%.
-85:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-85:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+85:  Average load imbalance: 0.3%.
+85:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+85:  Part of the total run time spent waiting due to load imbalance: 0.1%.
 85: 
 85: 
-85: NOTE: 39 % of the run time was spent communicating energies,
+85: NOTE: 37 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.003        0.002      194.6
+85:        Time:        0.006        0.003      194.1
 85:                  (ns/day)    (hour/ns)
-85: Performance:      450.856        0.053
+85: Performance:      255.843        0.094
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: trr version: GMX_trn_file (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (8 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (15 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]:
@@ -102350,23 +102777,23 @@
 85: 
 85: Dynamic load balancing report:
 85:  DLB was off during the run due to low measured imbalance.
-85:  Average load imbalance: 1.8%.
-85:  The balanceable part of the MD step is 35%, load imbalance is computed from this.
-85:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+85:  Average load imbalance: 3.5%.
+85:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
+85:  Part of the total run time spent waiting due to load imbalance: 1.5%.
 85: 
 85: 
-85: NOTE: 29 % of the run time was spent communicating energies,
+85: NOTE: 32 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      189.9
+85:        Time:        0.005        0.002      190.9
 85:                  (ns/day)    (hour/ns)
-85: Performance:      842.980        0.028
+85: Performance:      323.512        0.074
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (5 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (12 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]:
@@ -102420,23 +102847,27 @@
 85: 
 85: Dynamic load balancing report:
 85:  DLB was off during the run due to low measured imbalance.
-85:  Average load imbalance: 1.1%.
-85:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
-85:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+85:  Average load imbalance: 3.5%.
+85:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
+85:  Part of the total run time spent waiting due to load imbalance: 1.4%.
 85: 
 85: 
-85: NOTE: 28 % of the run time was spent communicating energies,
+85: NOTE: 22 % of the run time was spent in domain decomposition,
+85:       3 % of the run time was spent in pair search,
+85:       you might want to increase nstlist (this has no effect on accuracy)
+85: 
+85: NOTE: 23 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.001        0.001      188.7
+85:        Time:        0.004        0.002      190.2
 85:                  (ns/day)    (hour/ns)
-85: Performance:      985.642        0.024
+85: Performance:      386.753        0.062
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (5 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (12 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]:
@@ -102496,18 +102927,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 33 % of the run time was spent communicating energies,
+85: NOTE: 30 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      189.5
+85:        Time:        0.003        0.001      188.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:      900.840        0.027
+85: Performance:      569.693        0.042
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (9 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (20 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]:
@@ -102567,18 +102998,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 29 % of the run time was spent communicating energies,
+85: NOTE: 28 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.001        0.001      187.6
+85:        Time:        0.003        0.001      187.9
 85:                  (ns/day)    (hour/ns)
-85: Performance:     1057.381        0.023
+85: Performance:      570.939        0.042
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (9 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (21 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]:
@@ -102638,18 +103069,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 30 % of the run time was spent communicating energies,
+85: NOTE: 28 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.001        0.001      187.8
+85:        Time:        0.003        0.001      188.9
 85:                  (ns/day)    (hour/ns)
-85: Performance:      993.751        0.024
+85: Performance:      578.432        0.041
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (9 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (20 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]:
@@ -102714,18 +103145,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 29 % of the run time was spent communicating energies,
+85: NOTE: 31 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.001        0.001      188.7
+85:        Time:        0.003        0.002      192.1
 85:                  (ns/day)    (hour/ns)
-85: Performance:     1008.189        0.024
+85: Performance:      472.474        0.051
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (9 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (20 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]:
@@ -102790,18 +103221,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 29 % of the run time was spent communicating energies,
+85: NOTE: 25 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.001        0.001      187.7
+85:        Time:        0.002        0.001      189.7
 85:                  (ns/day)    (hour/ns)
-85: Performance:     1034.901        0.023
+85: Performance:      729.395        0.033
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (9 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (18 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]:
@@ -102866,18 +103297,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 28 % of the run time was spent communicating energies,
+85: NOTE: 21 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      188.7
+85:        Time:        0.002        0.001      191.1
 85:                  (ns/day)    (hour/ns)
-85: Performance:      954.210        0.025
+85: Performance:      646.416        0.037
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (10 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (17 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]:
@@ -102931,18 +103362,24 @@
 85: 
 85: Dynamic load balancing report:
 85:  DLB was off during the run due to low measured imbalance.
-85:  Average load imbalance: 1.1%.
-85:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-85:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+85:  Average load imbalance: 11.7%.
+85:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+85:  Part of the total run time spent waiting due to load imbalance: 5.3%.
 85: 
+85: NOTE: 5.3 % of the available CPU time was lost due to load imbalance
+85:       in the domain decomposition.
+85:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
+85:       You can also consider manually changing the decomposition (option -dd);
+85:       e.g. by using fewer domains along the box dimension in which there is
+85:       considerable inhomogeneity in the simulated system.
 85: 
-85: NOTE: 28 % of the run time was spent communicating energies,
+85: NOTE: 23 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      189.9
+85:        Time:        0.002        0.001      191.4
 85:                  (ns/day)    (hour/ns)
-85: Performance:      975.910        0.025
+85: Performance:      698.317        0.034
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
@@ -103000,23 +103437,29 @@
 85: 
 85: Dynamic load balancing report:
 85:  DLB was off during the run due to low measured imbalance.
-85:  Average load imbalance: 0.8%.
-85:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-85:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+85:  Average load imbalance: 11.6%.
+85:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+85:  Part of the total run time spent waiting due to load imbalance: 5.4%.
 85: 
+85: NOTE: 5.4 % of the available CPU time was lost due to load imbalance
+85:       in the domain decomposition.
+85:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
+85:       You can also consider manually changing the decomposition (option -dd);
+85:       e.g. by using fewer domains along the box dimension in which there is
+85:       considerable inhomogeneity in the simulated system.
 85: 
-85: NOTE: 28 % of the run time was spent communicating energies,
+85: NOTE: 23 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      190.1
+85:        Time:        0.002        0.001      191.6
 85:                  (ns/day)    (hour/ns)
-85: Performance:      824.129        0.029
+85: Performance:      713.752        0.034
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (5 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (6 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11
 85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12
@@ -103078,18 +103521,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 30 % of the run time was spent communicating energies,
+85: NOTE: 24 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      188.8
+85:        Time:        0.002        0.001      192.1
 85:                  (ns/day)    (hour/ns)
-85: Performance:      978.105        0.025
+85: Performance:      716.103        0.034
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (9 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (17 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]:
@@ -103149,18 +103592,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 26 % of the run time was spent communicating energies,
+85: NOTE: 25 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      189.6
+85:        Time:        0.002        0.001      190.6
 85:                  (ns/day)    (hour/ns)
-85: Performance:      819.264        0.029
+85: Performance:      688.950        0.035
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (17 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (16 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14
 85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15
@@ -103222,18 +103665,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 25 % of the run time was spent communicating energies,
+85: NOTE: 23 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      191.2
+85:        Time:        0.002        0.001      191.9
 85:                  (ns/day)    (hour/ns)
-85: Performance:      752.623        0.032
+85: Performance:      675.537        0.036
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (15 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (16 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]:
@@ -103293,18 +103736,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 24 % of the run time was spent communicating energies,
+85: NOTE: 25 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      190.6
+85:        Time:        0.002        0.001      191.9
 85:                  (ns/day)    (hour/ns)
-85: Performance:      737.977        0.033
+85: Performance:      633.238        0.038
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (15 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (16 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17
 85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18
@@ -103366,22 +103809,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 27 % of the run time was spent in domain decomposition,
-85:       2 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
-85: NOTE: 20 % of the run time was spent communicating energies,
+85: NOTE: 23 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      192.9
+85:        Time:        0.002        0.001      191.8
 85:                  (ns/day)    (hour/ns)
-85: Performance:      672.126        0.036
+85: Performance:      844.290        0.028
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (14 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (16 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]:
@@ -103441,18 +103880,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 25 % of the run time was spent communicating energies,
+85: NOTE: 23 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      190.6
+85:        Time:        0.002        0.001      191.4
 85:                  (ns/day)    (hour/ns)
-85: Performance:      827.895        0.029
+85: Performance:      795.195        0.030
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (15 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (16 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]:
@@ -103512,18 +103951,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 26 % of the run time was spent communicating energies,
+85: NOTE: 23 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      190.3
+85:        Time:        0.002        0.001      191.3
 85:                  (ns/day)    (hour/ns)
-85: Performance:      871.357        0.028
+85: Performance:      802.039        0.030
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (14 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (16 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21
 85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22
@@ -103595,18 +104034,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 26 % of the run time was spent communicating energies,
+85: NOTE: 20 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      190.2
+85:        Time:        0.002        0.001      193.9
 85:                  (ns/day)    (hour/ns)
-85: Performance:      889.295        0.027
+85: Performance:      670.675        0.036
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (23 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (27 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]:
@@ -103666,18 +104105,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 30 % of the run time was spent communicating energies,
+85: NOTE: 23 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.001        0.001      188.3
+85:        Time:        0.002        0.001      191.6
 85:                  (ns/day)    (hour/ns)
-85: Performance:      979.868        0.024
+85: Performance:      793.647        0.030
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (14 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (26 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]:
@@ -103737,18 +104176,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 29 % of the run time was spent communicating energies,
+85: NOTE: 23 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.001        0.001      189.2
+85:        Time:        0.002        0.001      191.4
 85:                  (ns/day)    (hour/ns)
-85: Performance:      983.562        0.024
+85: Performance:      812.326        0.030
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (13 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (26 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30
 85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31
@@ -103761,25 +104200,25 @@
 85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35
 85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms)
-85: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (244 ms total)
+85: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (370 ms total)
 85: 
 85: [----------] Global test environment tear-down
-85: [==========] 37 tests from 2 test suites ran. (251 ms total)
+85: [==========] 37 tests from 2 test suites ran. (385 ms total)
 85: [  PASSED  ] 37 tests.
-85/85 Test #85: MdrunVirtualSiteTests .....................   Passed    0.27 sec
+85/85 Test #85: MdrunVirtualSiteTests .....................   Passed    0.41 sec
 
 100% tests passed, 0 tests failed out of 85
 
 Label Time Summary:
-GTest              = 326.24 sec*proc (83 tests)
-IntegrationTest    = 286.18 sec*proc (26 tests)
-MpiTest            = 222.01 sec*proc (19 tests)
-QuickGpuTest       =  22.93 sec*proc (18 tests)
-SlowGpuTest        = 289.79 sec*proc (14 tests)
-SlowTest           =  36.40 sec*proc (13 tests)
-UnitTest           =   3.66 sec*proc (44 tests)
+GTest              = 295.55 sec*proc (83 tests)
+IntegrationTest    = 261.08 sec*proc (26 tests)
+MpiTest            = 196.11 sec*proc (19 tests)
+QuickGpuTest       =  19.74 sec*proc (18 tests)
+SlowGpuTest        = 263.22 sec*proc (14 tests)
+SlowTest           =  31.62 sec*proc (13 tests)
+UnitTest           =   2.84 sec*proc (44 tests)
 
-Total Test time (real) = 326.61 sec
+Total Test time (real) = 295.67 sec
 /usr/bin/make -j12 -C build/basic-dp tests
 make[1]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.1 -B/build/reproducible-path/gromacs-2024.1/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0
@@ -103791,116 +104230,116 @@
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 /usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend
 /usr/bin/make  -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend
+/usr/bin/make  -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend
+/usr/bin/make  -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend
+/usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simulatorcomparison.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/mpitest.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/terminationhelper.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/trajectorycomparison.cpp
-/usr/bin/make  -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-/usr/bin/make  -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/interactivetest.cpp.o -MF CMakeFiles/testutils-test.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/interactivetest.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/testsystems.cpp
+/usr/bin/make  -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/calcvir.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/interactivetest.cpp.o -MF CMakeFiles/testutils-test.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/interactivetest.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/refdata_tests.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/booltype.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1
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-[ 62%] Built target utility-mpi-test
-/usr/bin/make  -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/mpitest.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color="
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/energyreader.cpp
 /usr/bin/make  -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constr.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/bitmask32.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1
-/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o
-/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 63%] Built target mdrun_test_infrastructure
-/usr/bin/make  -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/alignedallocator.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/testasserts_tests.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/ebin.cpp
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/energycomparison.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/refdata_tests.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/calcvir.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/xvgtest_tests.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/tests/electricfield.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 64%] Built target testutils-test
+[ 62%] Built target testutils-mpi-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color="
@@ -104179,17 +104566,22 @@
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 64%] Built target applied_forces-test
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/exclusions.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simulatorcomparison.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 64%] Built target density_fitting_applied_forces-test
+[ 62%] Built target applied_forces-test
 /usr/bin/make  -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color="
@@ -104206,37 +104603,36 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests/mock_helptopic.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/biasgrid.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/biassharing.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1
-/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o"
-/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test  ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/message_string_collector.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests/hashedmap.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/xvgtest_tests.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 66%] Built target qmmm_applied_forces-test
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 /usr/bin/make  -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/range.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/strconvert.cpp
-/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/kernel_test.cpp: In function 'std::pair<double, double> gmx::test::{anonymous}::combineLJParams(real, real, real, real, LJCombinationRule)':
-/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/kernel_test.cpp:186:80: note: parameter passing for argument of type 'std::pair<double, double>' when C++17 is enabled changed to match C++14 in GCC 10.1
-  186 |                                       const LJCombinationRule ljCombinationRule)
-      |                                                                                ^
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 66%] Built target domdec-test
+[ 64%] Built target testutils-test
 /usr/bin/make  -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constrtestrunners.cpp
+/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/kernel_test.cpp: In function 'std::pair<double, double> gmx::test::{anonymous}::combineLJParams(real, real, real, real, LJCombinationRule)':
+/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/kernel_test.cpp:186:80: note: parameter passing for argument of type 'std::pair<double, double>' when C++17 is enabled changed to match C++14 in GCC 10.1
+  186 |                                       const LJCombinationRule ljCombinationRule)
+      |                                                                                ^
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/biassharing.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 66%] Built target colvars_applied_forces-test
+[ 64%] Built target density_fitting_applied_forces-test
 /usr/bin/make  -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color="
@@ -104290,8 +104670,12 @@
 /usr/bin/make  -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fft/tests/fft.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test  ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/ebin.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 67%] Built target domdec-mpi-test
+[ 64%] Built target domdec-test
 /usr/bin/make  -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color="
@@ -104299,20 +104683,12 @@
 /usr/bin/make  -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/clfftinitializer.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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@@ -104320,39 +104696,26 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/tests/cpuinfo.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/energydrifttracker.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 68%] Built target nbnxm-test
+[ 64%] Built target colvars_applied_forces-test
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/typecasts.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/position_restraints.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/mdgpugraph.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 71%] Built target listed_forces-test
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/tests/mockhardwaretopology.cpp
+[ 68%] Built target fft-test
 /usr/bin/make  -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color="
@@ -104385,19 +104758,13 @@
 /usr/bin/make  -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/enerdata.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/tests/extensions.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/tests/mdspan.cpp
-[ 74%] Built target mdlib-test
+[ 68%] Built target nbnxm-test
 /usr/bin/make  -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color="
@@ -104405,16 +104772,13 @@
 /usr/bin/make  -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests/helpformat.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -MF CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o.d -o CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/observablesreducer.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/coordinatetransformation.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1
 /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o"
 /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pmesolvetest.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 74%] Built target mdrunutility-test-shared
+[ 68%] Built target mdrunutility-test-shared
 /usr/bin/make  -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color="
@@ -104422,18 +104786,13 @@
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 74%] Built target gpu_utils-test
+[ 68%] Built target listed_forces-test
 /usr/bin/make  -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/tests/com.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 74%] Built target hardware-test
+[ 68%] Built target onlinehelp-test
 /usr/bin/make  -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color="
@@ -104456,8 +104822,25 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/exponentialdistribution.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 74%] Built target mdspan-test
+[ 68%] Built target hardware-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/checkpointdata.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 74%] Built target restraintpotential-test
+[ 68%] Built target mdspan-test
 /usr/bin/make  -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/cstringutil.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 75%] Built target pbcutil-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 75%] Built target table-test
+[ 70%] Built target timing-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/exponentialmovingaverage.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/tests/pull.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/enumerationhelpers.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/seed.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 75%] Built target timing-test
+[ 70%] Built target pbcutil-test
 /usr/bin/make  -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color="
@@ -104569,8 +104932,11 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 76%] Built target random-test
+[ 71%] Built target taskassignment-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color="
@@ -104578,24 +104944,27 @@
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/compat/tests/mp11.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 76%] Built target compat-test
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 /usr/bin/make  -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/keyvaluetreeserializer.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/editconf.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_chi.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+[ 72%] Built target table-test
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_traj.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 79%] Built target mdtypes-test
+[ 74%] Built target mdtypes-test
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color="
@@ -104647,14 +105034,22 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 80%] Built target topology-test
+[ 74%] Built target pdb2gmx2-test
 /usr/bin/make  -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 81%] Built target options-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/datatest.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/genrestr.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 83%] Built target math-test
+[ 74%] Built target gmxana-test
 /usr/bin/make  -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color="
@@ -104693,12 +105079,13 @@
 /usr/bin/make  -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/builder.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests/expfit.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/settletestdata.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/symtab.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/matrix.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 83%] Built target gmxana-test
+[ 75%] Built target random-test
 /usr/bin/make  -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color="
@@ -104706,12 +105093,17 @@
 /usr/bin/make  -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 83%] Built target pdb2gmx3-test
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 /usr/bin/make  -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_floatingpoint_util.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 83%] Built target pdb2gmx1-test
+[ 75%] Built target energyanalysis-test
 /usr/bin/make  -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/checkpoint.cpp
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-/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector<double, std::allocator<double> > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)':
-/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair<double, double>' when C++17 is enabled changed to match C++14 in GCC 10.1
-  169 | std::vector<real> SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints)
-      |                   ^~~~~~~~~~~~
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/timeunitmanager.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/path.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/simulationsignal.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-[ 83%] Built target pdb2gmx2-test
+[ 75%] Built target correlations-test
 /usr/bin/make  -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/indexutil.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/confio.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/updategroups.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/trjconv.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/treesupport.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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+[ 76%] Built target topology-test
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd4.cpp
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 83%] Built target energyanalysis-test
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color="
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+/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector<double, std::allocator<double> > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)':
+/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair<double, double>' when C++17 is enabled changed to match C++14 in GCC 10.1
+  169 | std::vector<real> SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints)
+      |                   ^~~~~~~~~~~~
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 84%] Built target simd-test
+[ 77%] Built target options-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color="
@@ -104808,26 +105220,23 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 85%] Built target mdrun-output-test
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/dispersion_correction.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/mrcserializer.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -MF CMakeFiles/mdrun-io-test.dir/grompp.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/grompp.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/minimize.cpp
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+[ 80%] Built target gmxpreprocess-test
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/tpitest.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 88%] Built target coordinateio-test
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/multisim.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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+[ 83%] Built target mdrun-single-rank-algorithms-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color="
@@ -104910,23 +105344,14 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 88%] Built target mdrun-tpi-test
+[ 84%] Built target coordinateio-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/xvgio.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 88%] Built target mdrun-single-rank-algorithms-test
+[ 85%] Built target simd-test
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/timecontrol.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/pmetest.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/minimize.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 89%] Built target mdrun-mpi-pme-test
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+[ 87%] Built target mdrun-io-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1
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-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+[ 88%] Built target utility-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions.cpp
-[ 89%] Built target mdrun-multisim-test
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+[ 89%] Built target math-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color="
@@ -105002,7 +105434,9 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/freeenergy.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/rerun.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 [ 89%] Built target mdrun-multisim-replex-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend
@@ -105012,24 +105446,28 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/pull.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/boxdeformation.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/constantacceleration.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/toputils.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/selectionoption.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/pull_rotation.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 89%] Built target fileio-test
+[ 89%] Built target mdrun-mpi-pme-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color="
@@ -105037,22 +105475,8 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simulator.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/virtualsites.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions_basic.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions_coupling.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 90%] Built target mdrun-multisim-replex-equivalence-test
+[ 90%] Built target selection-test
 /usr/bin/make  -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color="
@@ -105069,11 +105501,8 @@
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/restraint.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/runner.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 90%] Built target mdrun-rotation-test
+[ 92%] Built target mdrun-test
 /usr/bin/make  -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions_constraints.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 92%] Built target mdrun-simulator-comparison-test
+[ 93%] Built target mdrun-fep-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color="
@@ -105106,14 +105535,17 @@
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/tpr.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1
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-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1
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-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/stopsignaler.cpp
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1
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+[ 94%] Built target mdrun-coordination-basic-test
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 94%] Built target workflow-details-test
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
+[ 94%] Built target mdrun-simulator-comparison-test
 /usr/bin/make  -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color="
@@ -105182,7 +105615,7 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 94%] Built target mdrun-pull-test
+[ 94%] Built target mdrun-coordination-constraints-test
 /usr/bin/make  -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color="
@@ -105190,136 +105623,138 @@
 /usr/bin/make  -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/version.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/gmxcalculator.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/util/tests/traits.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/nbkernelsystem.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 [ 94%] Built target mdrun-vsites-test
 /usr/bin/make  -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/analysisdata.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test  ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/particletype.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/util/tests/traits.cpp
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-[ 94%] Built target nblib-tpr-test
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/moduletest.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test  ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+[ 94%] Built target nblib-tpr-test
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/stopsignaler.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/angle.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/system.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test  ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test  ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 94%] Built target gmxapi-test
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/pbcholder.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/helpers.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 [ 96%] Built target nblib-integrator-test
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/angle.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 [ 96%] Built target nblib-util-test
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 [ 96%] Built target mdrunutility-test
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+[ 96%] Built target gmxapi-test
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 [ 96%] Built target nblib-integration-test
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 97%] Built target commandline-test
+[ 96%] Built target analysisdata-test
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+[ 96%] Built target nblib-listed-forces-test
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/unionfind.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test  ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 98%] Built target trajectoryanalysis-test
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1
-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test  ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
+[ 97%] Built target commandline-test
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1
 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test  ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 98%] Built target nblib-listed-forces-test
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[100%] Built target nblib-setup-test
+[ 98%] Built target nblib-setup-test
 /usr/bin/make  -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color="
@@ -105328,7 +105763,11 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'.
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[100%] Built target nblib-tests
+[ 98%] Built target nblib-tests
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1
+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test  ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+[100%] Built target trajectoryanalysis-test
 /usr/bin/make  -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/CMakeFiles/tests.dir/DependInfo.cmake "--color="
@@ -105394,7 +105833,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to -18637975
+1: Setting the LD random seed to 2145362159
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -105417,10 +105856,10 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.037        0.018      199.2
+1:        Time:        0.002        0.001      192.7
 1:                  (ns/day)    (hour/ns)
-1: Performance:       27.616        0.869
-1: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (293 ms)
+1: Performance:      533.643        0.045
+1: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (258 ms)
 1: [ RUN      ] GmxApiTest.RunnerBasicMD
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -105452,7 +105891,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to -117966875
+1: Setting the LD random seed to -1321238917
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -105474,14 +105913,11 @@
 1: 
 1: Writing final coordinates.
 1: 
-1: NOTE: 13 % of the run time was spent in pair search,
-1:       you might want to increase nstlist (this has no effect on accuracy)
-1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.026        0.013      199.1
+1:        Time:        0.001        0.001      188.2
 1:                  (ns/day)    (hour/ns)
-1: Performance:       38.411        0.625
-1: [       OK ] GmxApiTest.RunnerBasicMD (306 ms)
+1: Performance:      848.668        0.028
+1: [       OK ] GmxApiTest.RunnerBasicMD (243 ms)
 1: [ RUN      ] GmxApiTest.RunnerReinitialize
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -105517,7 +105953,7 @@
 1: 
 1: Received the remote INT/TERM signal, stopping within 200 steps
 1: 
-1: Setting the LD random seed to 1591476199
+1: Setting the LD random seed to -638849025
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -105540,9 +105976,9 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.004        0.002      194.3
+1:        Time:        0.002        0.001      192.7
 1:                  (ns/day)    (hour/ns)
-1: Performance:     1612.975        0.015
+1: Performance:     3543.162        0.007
 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 1: Changing nstlist from 10 to 25, rlist from 1.074 to 1.228
 1: 
@@ -105560,10 +105996,10 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.084        0.042      199.6
+1:        Time:        0.002        0.001      193.3
 1:                  (ns/day)    (hour/ns)
-1: Performance:       83.930        0.286
-1: [       OK ] GmxApiTest.RunnerReinitialize (325 ms)
+1: Performance:     3432.694        0.007
+1: [       OK ] GmxApiTest.RunnerReinitialize (234 ms)
 1: [ RUN      ] GmxApiTest.RunnerChainedMD
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -105595,7 +106031,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to 1073184509
+1: Setting the LD random seed to 2147317749
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -105618,9 +106054,9 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.003        0.001      192.2
+1:        Time:        0.001        0.001      188.2
 1:                  (ns/day)    (hour/ns)
-1: Performance:      339.304        0.071
+1: Performance:      858.273        0.028
 1: trr version: GMX_trn_file (double precision)
 1: 
 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
@@ -105658,15 +106094,12 @@
 1: 
 1: Writing final coordinates.
 1: 
-1: NOTE: 11 % of the run time was spent in pair search,
-1:       you might want to increase nstlist (this has no effect on accuracy)
-1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.031        0.016      199.3
+1:        Time:        0.001        0.001      192.5
 1:                  (ns/day)    (hour/ns)
-1: Performance:       32.208        0.745
+1: Performance:      877.062        0.027
 1: 
-1: [       OK ] GmxApiTest.RunnerChainedMD (310 ms)
+1: [       OK ] GmxApiTest.RunnerChainedMD (228 ms)
 1: [ RUN      ] GmxApiTest.Status
 1: [       OK ] GmxApiTest.Status (0 ms)
 1: [ RUN      ] GmxApiTest.ApiRunnerStopSignalClient
@@ -105700,7 +106133,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 4 steps,      0.0 ps.
-1: Setting the LD random seed to -638582821
+1: Setting the LD random seed to -8396841
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -105722,13 +106155,13 @@
 1: 
 1: Writing final coordinates.
 1: 
-1: NOTE: 22 % of the run time was spent in pair search,
+1: NOTE: 12 % of the run time was spent in pair search,
 1:       you might want to increase nstlist (this has no effect on accuracy)
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.060        0.030      199.6
+1:        Time:        0.001        0.001      189.3
 1:                  (ns/day)    (hour/ns)
-1: Performance:       28.213        0.851
+1: Performance:     1243.043        0.019
 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps
 1: Changing nstlist from 10 to 1, rlist from 1.074 to 1
@@ -105745,14 +106178,11 @@
 1: starting mdrun 'Water and methane'
 1: 4 steps,      0.0 ps.
 1: 
-1: NOTE: 42 % of the run time was spent in pair search,
-1:       you might want to increase nstlist (this has no effect on accuracy)
-1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.006        0.003      195.9
+1:        Time:        0.001        0.001      186.6
 1:                  (ns/day)    (hour/ns)
-1: Performance:      110.843        0.217
-1: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (319 ms)
+1: Performance:      634.219        0.038
+1: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (238 ms)
 1: [ RUN      ] GmxApiTest.SystemConstruction
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -105771,7 +106201,7 @@
 1: 
 1: 
 1: There were 2 NOTEs
-1: Setting the LD random seed to -33555537
+1: Setting the LD random seed to -637730858
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -105790,17 +106220,17 @@
 1: Note that mdrun will redetermine rlist based on the actual pair-list setup
 1: 
 1: This run will generate roughly 0 Mb of data
-1: [       OK ] GmxApiTest.SystemConstruction (257 ms)
+1: [       OK ] GmxApiTest.SystemConstruction (219 ms)
 1: [ RUN      ] GmxApiTest.SaneVersionComparisons
 1: [       OK ] GmxApiTest.SaneVersionComparisons (0 ms)
 1: [ RUN      ] GmxApiTest.VersionNamed0_1_Features
 1: [       OK ] GmxApiTest.VersionNamed0_1_Features (0 ms)
-1: [----------] 9 tests from GmxApiTest (1812 ms total)
+1: [----------] 9 tests from GmxApiTest (1422 ms total)
 1: 
 1: [----------] Global test environment tear-down
-1: [==========] 9 tests from 1 test suite ran. (1825 ms total)
+1: [==========] 9 tests from 1 test suite ran. (1437 ms total)
 1: [  PASSED  ] 9 tests.
- 1/85 Test  #1: GmxapiExternalInterfaceTests ..............   Passed    1.86 sec
+ 1/85 Test  #1: GmxapiExternalInterfaceTests ..............   Passed    1.47 sec
 test 2
       Start  2: GmxapiInternalInterfaceTests
 
@@ -105828,7 +106258,7 @@
 2: 
 2: 
 2: There were 2 NOTEs
-2: Setting the LD random seed to -539042818
+2: Setting the LD random seed to -35193991
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: 
@@ -105847,7 +106277,7 @@
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
 2: This run will generate roughly 0 Mb of data
-2: [       OK ] GmxApiTest.BuildApiWorkflowImpl (241 ms)
+2: [       OK ] GmxApiTest.BuildApiWorkflowImpl (235 ms)
 2: [ RUN      ] GmxApiTest.CreateApiWorkflow
 2: Generating 1-4 interactions: fudge = 0.5
 2: 
@@ -105866,7 +106296,7 @@
 2: 
 2: 
 2: There were 2 NOTEs
-2: Setting the LD random seed to -872416975
+2: Setting the LD random seed to -20840594
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: 
@@ -105885,13 +106315,13 @@
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
 2: This run will generate roughly 0 Mb of data
-2: [       OK ] GmxApiTest.CreateApiWorkflow (235 ms)
-2: [----------] 2 tests from GmxApiTest (477 ms total)
+2: [       OK ] GmxApiTest.CreateApiWorkflow (191 ms)
+2: [----------] 2 tests from GmxApiTest (427 ms total)
 2: 
 2: [----------] Global test environment tear-down
-2: [==========] 2 tests from 1 test suite ran. (489 ms total)
+2: [==========] 2 tests from 1 test suite ran. (442 ms total)
 2: [  PASSED  ] 2 tests.
- 2/85 Test  #2: GmxapiInternalInterfaceTests ..............   Passed    0.51 sec
+ 2/85 Test  #2: GmxapiInternalInterfaceTests ..............   Passed    0.46 sec
 test 3
       Start  3: NbLibListedForcesTests
 
@@ -105916,8 +106346,8 @@
 3: [ RUN      ] NBlibTest.EndToEndListedComparison
 3: [       OK ] NBlibTest.EndToEndListedComparison (0 ms)
 3: [ RUN      ] NBlibTest.shiftForcesAreCorrect
-3: [       OK ] NBlibTest.shiftForcesAreCorrect (13 ms)
-3: [----------] 8 tests from NBlibTest (14 ms total)
+3: [       OK ] NBlibTest.shiftForcesAreCorrect (33 ms)
+3: [----------] 8 tests from NBlibTest (34 ms total)
 3: 
 3: [----------] 1 test from Kernels
 3: [ RUN      ] Kernels.HarmonicScalarKernelCanCompute
@@ -105944,7 +106374,7 @@
 3: [       OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms)
 3: [ RUN      ] ThreeCenter.ListedForcesRestrictedAngleTest
 3: [       OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms)
-3: [----------] 7 tests from ThreeCenter (0 ms total)
+3: [----------] 7 tests from ThreeCenter (1 ms total)
 3: 
 3: [----------] 5 tests from TwoCenter
 3: [ RUN      ] TwoCenter.ListedForcesHarmonicBondTest
@@ -105974,8 +106404,8 @@
 3: 
 3: [----------] 1 test from LinearChainDataFixture
 3: [ RUN      ] LinearChainDataFixture.Multithreading
-3: [       OK ] LinearChainDataFixture.Multithreading (5 ms)
-3: [----------] 1 test from LinearChainDataFixture (5 ms total)
+3: [       OK ] LinearChainDataFixture.Multithreading (0 ms)
+3: [----------] 1 test from LinearChainDataFixture (0 ms total)
 3: 
 3: [----------] 2 tests from ListedShims
 3: [ RUN      ] ListedShims.ParameterConversion
@@ -106055,9 +106485,9 @@
 3: [----------] 1 test from ListedTransformations (0 ms total)
 3: 
 3: [----------] Global test environment tear-down
-3: [==========] 44 tests from 22 test suites ran. (21 ms total)
+3: [==========] 44 tests from 22 test suites ran. (38 ms total)
 3: [  PASSED  ] 44 tests.
- 3/85 Test  #3: NbLibListedForcesTests ....................   Passed    0.04 sec
+ 3/85 Test  #3: NbLibListedForcesTests ....................   Passed    0.06 sec
 test 4
       Start  4: NbLibSamplesTestArgon
 
@@ -106068,7 +106498,7 @@
 4:   final forces on particle 0: x -0.412988 y -1.098243 z -0.113189
 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000
 4:   final position of particle 0: x 0.789162 y 1.271508 z 0.819867
- 4/85 Test  #4: NbLibSamplesTestArgon .....................   Passed    0.01 sec
+ 4/85 Test  #4: NbLibSamplesTestArgon .....................   Passed    0.02 sec
 test 5
       Start  5: NbLibSamplesTestMethaneWater
 
@@ -106130,7 +106560,7 @@
 6: [----------] Global test environment tear-down
 6: [==========] 16 tests from 2 test suites ran. (0 ms total)
 6: [  PASSED  ] 16 tests.
- 6/85 Test  #6: NbLibUtilTests ............................   Passed    0.01 sec
+ 6/85 Test  #6: NbLibUtilTests ............................   Passed    0.02 sec
 test 7
       Start  7: NbLibSetupTests
 
@@ -106224,7 +106654,7 @@
 7: [       OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms)
 7: [ RUN      ] NBlibTest.toGmxExclusionBlockWorks
 7: [       OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms)
-7: [----------] 41 tests from NBlibTest (1 ms total)
+7: [----------] 41 tests from NBlibTest (3 ms total)
 7: 
 7: [----------] 15 tests from NbnxmSetupTest
 7: [ RUN      ] NbnxmSetupTest.findNumEnergyGroups
@@ -106265,9 +106695,9 @@
 7: [----------] 1 test from VirialsTest (0 ms total)
 7: 
 7: [----------] Global test environment tear-down
-7: [==========] 57 tests from 3 test suites ran. (1 ms total)
+7: [==========] 57 tests from 3 test suites ran. (3 ms total)
 7: [  PASSED  ] 57 tests.
- 7/85 Test  #7: NbLibSetupTests ...........................   Passed    0.02 sec
+ 7/85 Test  #7: NbLibSetupTests ...........................   Passed    0.04 sec
 test 8
       Start  8: NbLibTprTests
 
@@ -106310,7 +106740,7 @@
 8: Note that mdrun will redetermine rlist based on the actual pair-list setup
 8: 
 8: This run will generate roughly 0 Mb of data
-8: [       OK ] TprReaderTest.SimDBTprIsCreated (13 ms)
+8: [       OK ] TprReaderTest.SimDBTprIsCreated (8 ms)
 8: [ RUN      ] TprReaderTest.Spc2Reads
 8: 
 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]:
@@ -106354,7 +106784,7 @@
 8: Note that mdrun will redetermine rlist based on the actual pair-list setup
 8: 
 8: This run will generate roughly 0 Mb of data
-8: [       OK ] TprReaderTest.Spc2Reads (4 ms)
+8: [       OK ] TprReaderTest.Spc2Reads (6 ms)
 8: [ RUN      ] TprReaderTest.ArgonImportedDataIsCorrect
 8: 
 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]:
@@ -106388,7 +106818,7 @@
 8: Note that mdrun will redetermine rlist based on the actual pair-list setup
 8: 
 8: This run will generate roughly 0 Mb of data
-8: [       OK ] TprReaderTest.ArgonImportedDataIsCorrect (4 ms)
+8: [       OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms)
 8: [ RUN      ] TprReaderTest.FCfromTprDataWorks
 8: 
 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]:
@@ -106422,13 +106852,13 @@
 8: Note that mdrun will redetermine rlist based on the actual pair-list setup
 8: 
 8: This run will generate roughly 0 Mb of data
-8: [       OK ] TprReaderTest.FCfromTprDataWorks (4 ms)
-8: [----------] 4 tests from TprReaderTest (27 ms total)
+8: [       OK ] TprReaderTest.FCfromTprDataWorks (7 ms)
+8: [----------] 4 tests from TprReaderTest (29 ms total)
 8: 
 8: [----------] Global test environment tear-down
-8: [==========] 4 tests from 1 test suite ran. (35 ms total)
+8: [==========] 4 tests from 1 test suite ran. (44 ms total)
 8: [  PASSED  ] 4 tests.
- 8/85 Test  #8: NbLibTprTests .............................   Passed    0.05 sec
+ 8/85 Test  #8: NbLibTprTests .............................   Passed    0.07 sec
 test 9
       Start  9: NbLibIntegrationTests
 
@@ -106439,7 +106869,7 @@
 9: [----------] Global test environment set-up.
 9: [----------] 20 tests from NBlibTest
 9: [ RUN      ] NBlibTest.GmxForceCalculatorCanCompute
-9: [       OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms)
+9: [       OK ] NBlibTest.GmxForceCalculatorCanCompute (1 ms)
 9: [ RUN      ] NBlibTest.ArgonVirialsAreCorrect
 9: [       OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms)
 9: [ RUN      ] NBlibTest.ArgonEnergiesAreCorrect
@@ -106478,12 +106908,12 @@
 9: [       OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms)
 9: [ RUN      ] NBlibTest.SimulationStateHasCorrectVelocities
 9: [       OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms)
-9: [----------] 20 tests from NBlibTest (3 ms total)
+9: [----------] 20 tests from NBlibTest (8 ms total)
 9: 
 9: [----------] Global test environment tear-down
-9: [==========] 20 tests from 1 test suite ran. (3 ms total)
+9: [==========] 20 tests from 1 test suite ran. (8 ms total)
 9: [  PASSED  ] 20 tests.
- 9/85 Test  #9: NbLibIntegrationTests .....................   Passed    0.02 sec
+ 9/85 Test  #9: NbLibIntegrationTests .....................   Passed    0.03 sec
 test 10
       Start 10: NbLibIntegratorTests
 
@@ -106530,7 +106960,7 @@
 11: [       OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms)
 11: [ RUN      ] InteractiveTestHelperTest.DetectsExtraInput
 11: [       OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms)
-11: [----------] 10 tests from InteractiveTestHelperTest (1 ms total)
+11: [----------] 10 tests from InteractiveTestHelperTest (3 ms total)
 11: 
 11: [----------] 34 tests from ReferenceDataTest
 11: [ RUN      ] ReferenceDataTest.HandlesSimpleData
@@ -106601,7 +107031,7 @@
 11: [       OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms)
 11: [ RUN      ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries
 11: [       OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms)
-11: [----------] 34 tests from ReferenceDataTest (2 ms total)
+11: [----------] 34 tests from ReferenceDataTest (6 ms total)
 11: 
 11: [----------] 7 tests from FloatingPointDifferenceTest
 11: [ RUN      ] FloatingPointDifferenceTest.HandlesEqualValues
@@ -106640,12 +107070,12 @@
 11: [       OK ] XvgTests.CheckExtra (0 ms)
 11: [ RUN      ] XvgTests.ReadIncorrect
 11: [       OK ] XvgTests.ReadIncorrect (0 ms)
-11: [----------] 4 tests from XvgTests (0 ms total)
+11: [----------] 4 tests from XvgTests (1 ms total)
 11: 
 11: [----------] Global test environment tear-down
-11: [==========] 59 tests from 5 test suites ran. (4 ms total)
+11: [==========] 59 tests from 5 test suites ran. (11 ms total)
 11: [  PASSED  ] 59 tests.
-11/85 Test #11: TestUtilsUnitTests ........................   Passed    0.02 sec
+11/85 Test #11: TestUtilsUnitTests ........................   Passed    0.03 sec
 test 12
       Start 12: TestUtilsMpiUnitTests
 
@@ -106656,11 +107086,11 @@
 12: [----------] Global test environment set-up.
 12: [----------] 1 test from MpiSelfTest
 12: [ RUN      ] MpiSelfTest.Runs
-12: [       OK ] MpiSelfTest.Runs (1 ms)
-12: [----------] 1 test from MpiSelfTest (1 ms total)
+12: [       OK ] MpiSelfTest.Runs (0 ms)
+12: [----------] 1 test from MpiSelfTest (0 ms total)
 12: 
 12: [----------] Global test environment tear-down
-12: [==========] 1 test from 1 test suite ran. (3 ms total)
+12: [==========] 1 test from 1 test suite ran. (0 ms total)
 12: [  PASSED  ] 1 test.
 12/85 Test #12: TestUtilsMpiUnitTests .....................   Passed    0.02 sec
 test 13
@@ -107315,7 +107745,7 @@
 13: [       OK ] TreeValueTransformTest.ScopedTransformRules (0 ms)
 13: [ RUN      ] TreeValueTransformTest.CanAssignUserMultiValue
 13: [       OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms)
-13: [----------] 7 tests from TreeValueTransformTest (0 ms total)
+13: [----------] 7 tests from TreeValueTransformTest (1 ms total)
 13: 
 13: [----------] 1 test from TreeValueTransformErrorTest
 13: [ RUN      ] TreeValueTransformErrorTest.ConversionError
@@ -107358,7 +107788,7 @@
 13: [       OK ] LoggerTest.LogsToMultipleFiles (0 ms)
 13: [ RUN      ] LoggerTest.LogsToStreamAndFile
 13: [       OK ] LoggerTest.LogsToStreamAndFile (0 ms)
-13: [----------] 7 tests from LoggerTest (0 ms total)
+13: [----------] 7 tests from LoggerTest (1 ms total)
 13: 
 13: [----------] 7 tests from MessageStringCollectorTest
 13: [ RUN      ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext
@@ -107638,7 +108068,7 @@
 13: [       OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms)
 13: [ RUN      ] WithInputPaths/PathSearchTest.SearchOperationsWork/10
 13: [       OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms)
-13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total)
+13: [----------] 11 tests from WithInputPaths/PathSearchTest (1 ms total)
 13: 
 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest
 13: [ RUN      ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0
@@ -107658,12 +108088,12 @@
 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total)
 13: 
 13: [----------] Global test environment tear-down
-13: [==========] 400 tests from 62 test suites ran. (5 ms total)
+13: [==========] 400 tests from 62 test suites ran. (11 ms total)
 13: [  PASSED  ] 400 tests.
 13: 
 13:   YOU HAVE 1 DISABLED TEST
 13: 
-13/85 Test #13: UtilityUnitTests ..........................   Passed    0.04 sec
+13/85 Test #13: UtilityUnitTests ..........................   Passed    0.05 sec
 test 14
       Start 14: UtilityMpiUnitTests
 
@@ -107674,15 +108104,15 @@
 14: [----------] Global test environment set-up.
 14: [----------] 2 tests from PhysicalNodeCommunicatorTest
 14: [ RUN      ] PhysicalNodeCommunicatorTest.CanConstruct
-14: [       OK ] PhysicalNodeCommunicatorTest.CanConstruct (1 ms)
+14: [       OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms)
 14: [ RUN      ] PhysicalNodeCommunicatorTest.CanCallBarrier
-14: [       OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (1 ms)
-14: [----------] 2 tests from PhysicalNodeCommunicatorTest (2 ms total)
+14: [       OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms)
+14: [----------] 2 tests from PhysicalNodeCommunicatorTest (1 ms total)
 14: 
 14: [----------] Global test environment tear-down
-14: [==========] 2 tests from 1 test suite ran. (3 ms total)
+14: [==========] 2 tests from 1 test suite ran. (1 ms total)
 14: [  PASSED  ] 2 tests.
-14/85 Test #14: UtilityMpiUnitTests .......................   Passed    0.01 sec
+14/85 Test #14: UtilityMpiUnitTests .......................   Passed    0.02 sec
 test 15
       Start 15: GmxlibTests
 
@@ -107836,7 +108266,7 @@
 15: [       OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms)
 15: [ RUN      ] NBInteraction/NonbondedFepTest.testKernel/71
 15: [       OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms)
-15: [----------] 72 tests from NBInteraction/NonbondedFepTest (5 ms total)
+15: [----------] 72 tests from NBInteraction/NonbondedFepTest (14 ms total)
 15: 
 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest
 15: [ RUN      ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0
@@ -107851,12 +108281,12 @@
 15: [       OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms)
 15: [ RUN      ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5
 15: [       OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms)
-15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total)
+15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total)
 15: 
 15: [----------] Global test environment tear-down
-15: [==========] 78 tests from 2 test suites ran. (6 ms total)
+15: [==========] 78 tests from 2 test suites ran. (15 ms total)
 15: [  PASSED  ] 78 tests.
-15/85 Test #15: GmxlibTests ...............................   Passed    0.03 sec
+15/85 Test #15: GmxlibTests ...............................   Passed    0.05 sec
 test 16
       Start 16: MdlibUnitTest
 
@@ -108015,15 +108445,15 @@
 16: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/11
 16: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms)
 16: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/12
-16: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms)
+16: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms)
 16: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/13
 16: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms)
-16: [----------] 14 tests from WithParameters/ConstraintsTest (13 ms total)
+16: [----------] 14 tests from WithParameters/ConstraintsTest (16 ms total)
 16: 
 16: [----------] 11 tests from WithParameters/EnergyOutputTest
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/0
 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file
-16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (2 ms)
+16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/1
 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file
 16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms)
@@ -108034,7 +108464,7 @@
 16: [       OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/4
 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file
-16: 
Reading energy frame      0 time   10.100         
Reading energy frame      1 time   27.500         
Reading energy frame      2 time   44.900         
Reading energy frame      3 time   62.300         
Reading energy frame      4 time   79.700         
Reading energy frame      5 time   97.100         
Reading energy frame      6 time  114.500         
Reading energy frame      7 time  131.900         
Reading energy frame      8 time  149.300         
Reading energy frame      9 time  166.700         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms)
+16: 
Reading energy frame      0 time   10.100         
Reading energy frame      1 time   27.500         
Reading energy frame      2 time   44.900         
Reading energy frame      3 time   62.300         
Reading energy frame      4 time   79.700         
Reading energy frame      5 time   97.100         
Reading energy frame      6 time  114.500         
Reading energy frame      7 time  131.900         
Reading energy frame      8 time  149.300         
Reading energy frame      9 time  166.700         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms)
 16: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/5
 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file
 16: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms)
@@ -108214,7 +108644,7 @@
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/12
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/13
-16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms)
+16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/14
 16: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms)
 16: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/15
@@ -108502,7 +108932,7 @@
 16: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100
 16: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from Cubic/ParrRahmTest (4 ms total)
+16: [----------] 140 tests from Cubic/ParrRahmTest (5 ms total)
 16: 
 16: [----------] 140 tests from Rectilinear/ParrRahmTest
 16: [ RUN      ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100
@@ -108785,7 +109215,7 @@
 16: [       OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100
 16: [       OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from Rectilinear/ParrRahmTest (3 ms total)
+16: [----------] 140 tests from Rectilinear/ParrRahmTest (4 ms total)
 16: 
 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest
 16: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100
@@ -109351,7 +109781,7 @@
 16: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100
 16: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (3 ms total)
+16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (4 ms total)
 16: 
 16: [----------] 140 tests from TruncOct/ParrRahmTest
 16: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100
@@ -109917,7 +110347,7 @@
 16: [       OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms)
 16: [ RUN      ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100
 16: [       OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms)
-16: [----------] 140 tests from Other/ParrRahmTest (3 ms total)
+16: [----------] 140 tests from Other/ParrRahmTest (4 ms total)
 16: 
 16: [----------] 13 tests from WithParameters/SettleTest
 16: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/0
@@ -109946,12 +110376,12 @@
 16: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms)
 16: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/12
 16: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms)
-16: [----------] 13 tests from WithParameters/SettleTest (3 ms total)
+16: [----------] 13 tests from WithParameters/SettleTest (4 ms total)
 16: 
 16: [----------] Global test environment tear-down
-16: [==========] 999 tests from 25 test suites ran. (72 ms total)
+16: [==========] 999 tests from 25 test suites ran. (79 ms total)
 16: [  PASSED  ] 999 tests.
-16/85 Test #16: MdlibUnitTest .............................   Passed    0.17 sec
+16/85 Test #16: MdlibUnitTest .............................   Passed    0.21 sec
 test 17
       Start 17: AwhTest
 
@@ -109971,27 +110401,27 @@
 17: 
 17: [----------] 1 test from BiasTest
 17: [ RUN      ] BiasTest.DetectsCovering
-17: [       OK ] BiasTest.DetectsCovering (0 ms)
-17: [----------] 1 test from BiasTest (0 ms total)
+17: [       OK ] BiasTest.DetectsCovering (1 ms)
+17: [----------] 1 test from BiasTest (1 ms total)
 17: 
 17: [----------] 1 test from biasGridTest
 17: [ RUN      ] biasGridTest.neighborhood
-17: [       OK ] biasGridTest.neighborhood (0 ms)
-17: [----------] 1 test from biasGridTest (0 ms total)
+17: [       OK ] biasGridTest.neighborhood (2 ms)
+17: [----------] 1 test from biasGridTest (2 ms total)
 17: 
 17: [----------] 2 tests from BiasSharingTest
 17: [ RUN      ] BiasSharingTest.SharingWorks
-17: [       OK ] BiasSharingTest.SharingWorks (8 ms)
+17: [       OK ] BiasSharingTest.SharingWorks (1 ms)
 17: [ RUN      ] BiasSharingTest.SharingScalingByMetricWorks
-17: [       OK ] BiasSharingTest.SharingScalingByMetricWorks (17 ms)
-17: [----------] 2 tests from BiasSharingTest (25 ms total)
+17: [       OK ] BiasSharingTest.SharingScalingByMetricWorks (4 ms)
+17: [----------] 2 tests from BiasSharingTest (6 ms total)
 17: 
 17: [----------] 2 tests from BiasFepLambdaStateTest
 17: [ RUN      ] BiasFepLambdaStateTest.DetectsCovering
-17: [       OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms)
+17: [       OK ] BiasFepLambdaStateTest.DetectsCovering (4 ms)
 17: [ RUN      ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy
 17: [       OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms)
-17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total)
+17: [----------] 2 tests from BiasFepLambdaStateTest (5 ms total)
 17: 
 17: [----------] 8 tests from WithParameters/BiasTest
 17: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0
@@ -110007,10 +110437,10 @@
 17: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5
 17: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms)
 17: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6
-17: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (1 ms)
+17: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms)
 17: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7
 17: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms)
-17: [----------] 8 tests from WithParameters/BiasTest (3 ms total)
+17: [----------] 8 tests from WithParameters/BiasTest (7 ms total)
 17: 
 17: [----------] 2 tests from WithParameters/BiasStateTest
 17: [ RUN      ] WithParameters/BiasStateTest.InitializesFromFile/0
@@ -110026,28 +110456,28 @@
 17: 
 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (9 ms)
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (9 ms)
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (8 ms)
 17: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3
-17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms)
-17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (15 ms total)
+17: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (7 ms)
+17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (37 ms total)
 17: 
 17: [----------] 3 tests from WithParameters/FrictionMetricTest
 17: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/0
 17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms)
 17: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/1
-17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms)
+17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms)
 17: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/2
-17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (11 ms)
-17: [----------] 3 tests from WithParameters/FrictionMetricTest (13 ms total)
+17: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (16 ms)
+17: [----------] 3 tests from WithParameters/FrictionMetricTest (20 ms total)
 17: 
 17: [----------] Global test environment tear-down
-17: [==========] 27 tests from 10 test suites ran. (63 ms total)
+17: [==========] 27 tests from 10 test suites ran. (82 ms total)
 17: [  PASSED  ] 27 tests.
-17/85 Test #17: AwhTest ...................................   Passed    0.08 sec
+17/85 Test #17: AwhTest ...................................   Passed    0.10 sec
 test 18
       Start 18: DensityFittingAppliedForcesUnitTest
 
@@ -110061,7 +110491,7 @@
 18: [       OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms)
 18: [ RUN      ] DensityFittingTest.SingleAtom
 18: [       OK ] DensityFittingTest.SingleAtom (0 ms)
-18: [----------] 2 tests from DensityFittingTest (0 ms total)
+18: [----------] 2 tests from DensityFittingTest (1 ms total)
 18: 
 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest
 18: [ RUN      ] DensityFittingAmplitudeLookupTest.Unity
@@ -110102,10 +110532,10 @@
 18: [       OK ] DensityFittingOptionsTest.KvtToInternal (0 ms)
 18: [ RUN      ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent
 18: [       OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms)
-18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total)
+18: [----------] 8 tests from DensityFittingOptionsTest (1 ms total)
 18: 
 18: [----------] Global test environment tear-down
-18: [==========] 18 tests from 4 test suites ran. (1 ms total)
+18: [==========] 18 tests from 4 test suites ran. (2 ms total)
 18: [  PASSED  ] 18 tests.
 18/85 Test #18: DensityFittingAppliedForcesUnitTest .......   Passed    0.02 sec
 test 19
@@ -110152,7 +110582,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-19: Setting the LD random seed to -809662853
+19: Setting the LD random seed to -2245135
 19: 
 19: Generated 10 of the 10 non-bonded parameter combinations
 19: 
@@ -110163,7 +110593,7 @@
 19: There are:     4      Water residues
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (2 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (6 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]:
@@ -110188,7 +110618,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-19: Setting the LD random seed to -300464641
+19: Setting the LD random seed to -136315594
 19: 
 19: Generated 10 of the 10 non-bonded parameter combinations
 19: 
@@ -110199,7 +110629,7 @@
 19: There are:     4      Water residues
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (5 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]:
@@ -110224,7 +110654,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-19: Setting the LD random seed to -167793085
+19: Setting the LD random seed to 1986915868
 19: 
 19: Generated 10 of the 10 non-bonded parameter combinations
 19: 
@@ -110235,7 +110665,7 @@
 19: There are:     4      Water residues
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (3 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (5 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]:
@@ -110260,7 +110690,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-19: Setting the LD random seed to -7342280
+19: Setting the LD random seed to -873671186
 19: 
 19: Generated 2145 of the 2145 non-bonded parameter combinations
 19: 
@@ -110280,7 +110710,7 @@
 19: Note that mdrun will redetermine rlist based on the actual pair-list setup
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (8 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (18 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]:
@@ -110316,7 +110746,7 @@
 19: There were 5 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-19: Setting the LD random seed to -537411793
+19: Setting the LD random seed to 2067529605
 19: 
 19: Generated 2145 of the 2145 non-bonded parameter combinations
 19: 
@@ -110338,7 +110768,7 @@
 19: Note that mdrun will redetermine rlist based on the actual pair-list setup
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (8 ms)
+19: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (17 ms)
 19: [ RUN      ] QMMMTopologyPreprocessorTest.RemovingQMVsites
 19: 
 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]:
@@ -110362,7 +110792,7 @@
 19: There were 3 NOTEs
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-19: Setting the LD random seed to -19324933
+19: Setting the LD random seed to 2057001975
 19: 
 19: Generated 3 of the 6 non-bonded parameter combinations
 19: 
@@ -110374,8 +110804,8 @@
 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 19: 
 19: This run will generate roughly 0 Mb of data
-19: [       OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms)
-19: [----------] 7 tests from QMMMTopologyPreprocessorTest (30 ms total)
+19: [       OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (4 ms)
+19: [----------] 7 tests from QMMMTopologyPreprocessorTest (58 ms total)
 19: 
 19: [----------] 9 tests from QMMMOptionsTest
 19: [ RUN      ] QMMMOptionsTest.DefaultParameters
@@ -110409,9 +110839,9 @@
 19: [----------] 1 test from QMMMTest (0 ms total)
 19: 
 19: [----------] Global test environment tear-down
-19: [==========] 21 tests from 5 test suites ran. (32 ms total)
+19: [==========] 21 tests from 5 test suites ran. (61 ms total)
 19: [  PASSED  ] 21 tests.
-19/85 Test #19: QMMMAppliedForcesUnitTest .................   Passed    0.05 sec
+19/85 Test #19: QMMMAppliedForcesUnitTest .................   Passed    0.08 sec
 test 20
       Start 20: ColvarsAppliedForcesUnitTest
 
@@ -110445,7 +110875,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-20: Setting the LD random seed to -1092960387
+20: Setting the LD random seed to -68683285
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -110456,7 +110886,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (4 ms)
+20: [       OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (8 ms)
 20: [ RUN      ] ColvarsPreProcessorTest.CheckValuesFourWaters
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]:
@@ -110481,7 +110911,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-20: Setting the LD random seed to -1669600397
+20: Setting the LD random seed to -415446242
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -110492,7 +110922,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (6 ms)
+20: [       OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (10 ms)
 20: [ RUN      ] ColvarsPreProcessorTest.CheckNestedInputFiles
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]:
@@ -110517,7 +110947,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-20: Setting the LD random seed to 2010775534
+20: Setting the LD random seed to -168920085
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -110528,7 +110958,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms)
+20: [       OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (9 ms)
 20: [ RUN      ] ColvarsPreProcessorTest.WrongColvarsInput
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]:
@@ -110553,7 +110983,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-20: Setting the LD random seed to -689077
+20: Setting the LD random seed to -1644855337
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -110564,8 +110994,8 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsPreProcessorTest.WrongColvarsInput (4 ms)
-20: [----------] 4 tests from ColvarsPreProcessorTest (18 ms total)
+20: [       OK ] ColvarsPreProcessorTest.WrongColvarsInput (8 ms)
+20: [----------] 4 tests from ColvarsPreProcessorTest (36 ms total)
 20: 
 20: [----------] 1 test from ColvarsTest
 20: [ RUN      ] ColvarsTest.ForceProviderLackingInputThrows
@@ -110605,7 +111035,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-20: Setting the LD random seed to 1591432447
+20: Setting the LD random seed to -1
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -110616,8 +111046,8 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsOptionsTest.InternalsToKvtAndBack (3 ms)
-20: [----------] 5 tests from ColvarsOptionsTest (3 ms total)
+20: [       OK ] ColvarsOptionsTest.InternalsToKvtAndBack (7 ms)
+20: [----------] 5 tests from ColvarsOptionsTest (7 ms total)
 20: 
 20: [----------] 5 tests from ColvarsForceProviderTest
 20: [ RUN      ] ColvarsForceProviderTest.CanConstructOrNot
@@ -110646,7 +111076,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-20: Setting the LD random seed to 2005507325
+20: Setting the LD random seed to -302086211
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -110682,7 +111112,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-20: Setting the LD random seed to 1610464603
+20: Setting the LD random seed to -4392551
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -110693,7 +111123,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms)
+20: [       OK ] ColvarsForceProviderTest.WrongColvarsInput (5 ms)
 20: [ RUN      ] ColvarsForceProviderTest.CalculateForces4water
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]:
@@ -110718,7 +111148,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-20: Setting the LD random seed to 1610350553
+20: Setting the LD random seed to -604287185
 20: 
 20: Generated 10 of the 10 non-bonded parameter combinations
 20: 
@@ -110729,7 +111159,7 @@
 20: There are:     4      Water residues
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.CalculateForces4water (11 ms)
+20: [       OK ] ColvarsForceProviderTest.CalculateForces4water (9 ms)
 20: [ RUN      ] ColvarsForceProviderTest.CalculateForcesAlanine
 20: 
 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]:
@@ -110754,7 +111184,7 @@
 20: There were 3 NOTEs
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-20: Setting the LD random seed to -808588289
+20: Setting the LD random seed to -8519722
 20: 
 20: Generated 2211 of the 2211 non-bonded parameter combinations
 20: 
@@ -110774,13 +111204,13 @@
 20: Note that mdrun will redetermine rlist based on the actual pair-list setup
 20: 
 20: This run will generate roughly 0 Mb of data
-20: [       OK ] ColvarsForceProviderTest.CalculateForcesAlanine (13 ms)
-20: [----------] 5 tests from ColvarsForceProviderTest (34 ms total)
+20: [       OK ] ColvarsForceProviderTest.CalculateForcesAlanine (18 ms)
+20: [----------] 5 tests from ColvarsForceProviderTest (40 ms total)
 20: 
 20: [----------] Global test environment tear-down
-20: [==========] 15 tests from 4 test suites ran. (57 ms total)
+20: [==========] 15 tests from 4 test suites ran. (85 ms total)
 20: [  PASSED  ] 15 tests.
-20/85 Test #20: ColvarsAppliedForcesUnitTest ..............   Passed    0.07 sec
+20/85 Test #20: ColvarsAppliedForcesUnitTest ..............   Passed    0.11 sec
 test 21
       Start 21: AppliedForcesUnitTest
 
@@ -110801,7 +111231,7 @@
 21: [----------] Global test environment tear-down
 21: [==========] 3 tests from 1 test suite ran. (0 ms total)
 21: [  PASSED  ] 3 tests.
-21/85 Test #21: AppliedForcesUnitTest .....................   Passed    0.01 sec
+21/85 Test #21: AppliedForcesUnitTest .....................   Passed    0.02 sec
 test 22
       Start 22: ListedForcesTest
 
@@ -110859,7 +111289,7 @@
 22: [       OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms)
 22: [ RUN      ] Bond/ListedForcesTest.Ifunc/23
 22: [       OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms)
-22: [----------] 24 tests from Bond/ListedForcesTest (2 ms total)
+22: [----------] 24 tests from Bond/ListedForcesTest (6 ms total)
 22: 
 22: [----------] 33 tests from Angle/ListedForcesTest
 22: [ RUN      ] Angle/ListedForcesTest.Ifunc/0
@@ -110883,7 +111313,7 @@
 22: [ RUN      ] Angle/ListedForcesTest.Ifunc/9
 22: [       OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms)
 22: [ RUN      ] Angle/ListedForcesTest.Ifunc/10
-22: [       OK ] Angle/ListedForcesTest.Ifunc/10 (1 ms)
+22: [       OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms)
 22: [ RUN      ] Angle/ListedForcesTest.Ifunc/11
 22: [       OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms)
 22: [ RUN      ] Angle/ListedForcesTest.Ifunc/12
@@ -110928,7 +111358,7 @@
 22: [       OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms)
 22: [ RUN      ] Angle/ListedForcesTest.Ifunc/32
 22: [       OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms)
-22: [----------] 33 tests from Angle/ListedForcesTest (3 ms total)
+22: [----------] 33 tests from Angle/ListedForcesTest (6 ms total)
 22: 
 22: [----------] 18 tests from Dihedral/ListedForcesTest
 22: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/0
@@ -110967,7 +111397,7 @@
 22: [       OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms)
 22: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/17
 22: [       OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms)
-22: [----------] 18 tests from Dihedral/ListedForcesTest (1 ms total)
+22: [----------] 18 tests from Dihedral/ListedForcesTest (4 ms total)
 22: 
 22: [----------] 12 tests from Polarize/ListedForcesTest
 22: [ RUN      ] Polarize/ListedForcesTest.Ifunc/0
@@ -110994,7 +111424,7 @@
 22: [       OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms)
 22: [ RUN      ] Polarize/ListedForcesTest.Ifunc/11
 22: [       OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms)
-22: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total)
+22: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total)
 22: 
 22: [----------] 18 tests from Restraints/ListedForcesTest
 22: [ RUN      ] Restraints/ListedForcesTest.Ifunc/0
@@ -111033,7 +111463,7 @@
 22: [       OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms)
 22: [ RUN      ] Restraints/ListedForcesTest.Ifunc/17
 22: [       OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms)
-22: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total)
+22: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total)
 22: 
 22: [----------] 3 tests from BondZeroLength/ListedForcesTest
 22: [ RUN      ] BondZeroLength/ListedForcesTest.Ifunc/0
@@ -111078,7 +111508,7 @@
 22: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms)
 22: [ RUN      ] 14Interaction/ListedForcesPairsTest.Ifunc/11
 22: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms)
-22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total)
+22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (3 ms total)
 22: 
 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest
 22: [ RUN      ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0
@@ -111102,9 +111532,9 @@
 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total)
 22: 
 22: [----------] Global test environment tear-down
-22: [==========] 132 tests from 9 test suites ran. (12 ms total)
+22: [==========] 132 tests from 9 test suites ran. (27 ms total)
 22: [  PASSED  ] 132 tests.
-22/85 Test #22: ListedForcesTest ..........................   Passed    0.03 sec
+22/85 Test #22: ListedForcesTest ..........................   Passed    0.06 sec
 test 23
       Start 23: NbnxmTests
 
@@ -111158,13 +111588,13 @@
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (9 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (10 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (3 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (8 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (8 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB
@@ -111194,25 +111624,25 @@
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (7 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (7 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (5 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (6 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (6 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom
-23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms)
+23: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB
@@ -111222,7 +111652,7 @@
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (2 ms)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (3 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom
@@ -111230,11 +111660,11 @@
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (0 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (3 ms)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (3 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (2 ms)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (3 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (3 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom
@@ -111244,7 +111674,7 @@
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (3 ms)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (3 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom
@@ -111272,8 +111702,8 @@
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch
 23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms)
 23: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom
-23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms)
-23: [----------] 60 tests from NbnxmKernelTest (117 ms total)
+23: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms)
+23: [----------] 60 tests from NbnxmKernelTest (152 ms total)
 23: 
 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest
 23: [ RUN      ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0
@@ -111283,9 +111713,9 @@
 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total)
 23: 
 23: [----------] Global test environment tear-down
-23: [==========] 80 tests from 3 test suites ran. (118 ms total)
+23: [==========] 80 tests from 3 test suites ran. (152 ms total)
 23: [  PASSED  ] 80 tests.
-23/85 Test #23: NbnxmTests ................................   Passed    0.14 sec
+23/85 Test #23: NbnxmTests ................................   Passed    0.19 sec
 test 24
       Start 24: CommandLineUnitTests
 
@@ -111296,12 +111726,12 @@
 24: [----------] Global test environment set-up.
 24: [----------] 3 tests from CommandLineHelpModuleTest
 24: [ RUN      ] CommandLineHelpModuleTest.PrintsGeneralHelp
-24: [       OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms)
+24: [       OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (1 ms)
 24: [ RUN      ] CommandLineHelpModuleTest.PrintsHelpOnTopic
 24: [       OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms)
 24: [ RUN      ] CommandLineHelpModuleTest.ExportsHelp
-24: [       OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms)
-24: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total)
+24: [       OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms)
+24: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total)
 24: 
 24: [----------] 7 tests from CommandLineHelpWriterTest
 24: [ RUN      ] CommandLineHelpWriterTest.HandlesOptionTypes
@@ -111318,7 +111748,7 @@
 24: [       OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms)
 24: [ RUN      ] CommandLineHelpWriterTest.HandlesKnownIssues
 24: [       OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms)
-24: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total)
+24: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total)
 24: 
 24: [----------] 6 tests from CommandLineModuleManagerTest
 24: [ RUN      ] CommandLineModuleManagerTest.RunsModule
@@ -111333,7 +111763,7 @@
 24: [       OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms)
 24: [ RUN      ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames
 24: [       OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms)
-24: [----------] 6 tests from CommandLineModuleManagerTest (0 ms total)
+24: [----------] 6 tests from CommandLineModuleManagerTest (1 ms total)
 24: 
 24: [----------] 13 tests from CommandLineParserTest
 24: [ RUN      ] CommandLineParserTest.HandlesSingleValues
@@ -111427,7 +111857,7 @@
 24: [       OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms)
 24: [ RUN      ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension
 24: Value is /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo
-24: [       OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (1 ms)
+24: [       OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms)
 24: [ RUN      ] ParseCommonArgsTest.CompletesExtensionFromExistingFile
 24: [       OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms)
 24: [ RUN      ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName
@@ -111437,9 +111867,9 @@
 24: [----------] 22 tests from ParseCommonArgsTest (2 ms total)
 24: 
 24: [----------] Global test environment tear-down
-24: [==========] 60 tests from 7 test suites ran. (5 ms total)
+24: [==========] 60 tests from 7 test suites ran. (9 ms total)
 24: [  PASSED  ] 60 tests.
-24/85 Test #24: CommandLineUnitTests ......................   Passed    0.02 sec
+24/85 Test #24: CommandLineUnitTests ......................   Passed    0.03 sec
 test 25
       Start 25: DomDecTests
 
@@ -111475,7 +111905,7 @@
 25: [----------] Global test environment tear-down
 25: [==========] 9 tests from 2 test suites ran. (0 ms total)
 25: [  PASSED  ] 9 tests.
-25/85 Test #25: DomDecTests ...............................   Passed    0.01 sec
+25/85 Test #25: DomDecTests ...............................   Passed    0.02 sec
 test 26
       Start 26: DomDecMpiTests
 
@@ -111486,17 +111916,17 @@
 26: [----------] Global test environment set-up.
 26: [----------] 4 tests from HaloExchangeTest
 26: [ RUN      ] HaloExchangeTest.Coordinates1dHaloWith1Pulse
-26: [       OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (4 ms)
+26: [       OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms)
 26: [ RUN      ] HaloExchangeTest.Coordinates1dHaloWith2Pulses
-26: [       OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (7 ms)
+26: [       OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms)
 26: [ RUN      ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim
-26: [       OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (3 ms)
+26: [       OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms)
 26: [ RUN      ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1
-26: [       OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (3 ms)
-26: [----------] 4 tests from HaloExchangeTest (19 ms total)
+26: [       OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms)
+26: [----------] 4 tests from HaloExchangeTest (2 ms total)
 26: 
 26: [----------] Global test environment tear-down
-26: [==========] 4 tests from 1 test suite ran. (19 ms total)
+26: [==========] 4 tests from 1 test suite ran. (2 ms total)
 26: [  PASSED  ] 4 tests.
 26/85 Test #26: DomDecMpiTests ............................   Passed    0.04 sec
 test 27
@@ -111536,13 +111966,13 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread
@@ -111554,11 +111984,11 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread
@@ -111572,11 +112002,11 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread
@@ -111590,13 +112020,13 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread
@@ -111610,9 +112040,9 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread
@@ -111628,9 +112058,9 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread
@@ -111644,7 +112074,7 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread
@@ -111666,7 +112096,7 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread
@@ -111680,7 +112110,7 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread
@@ -111698,7 +112128,7 @@
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline
-27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (0 ms)
+27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread
@@ -111739,7 +112169,7 @@
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms)
 27: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread
 27: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
-27: [----------] 108 tests from Pme_SplineAndSpreadTest (78 ms total)
+27: [----------] 108 tests from Pme_SplineAndSpreadTest (111 ms total)
 27: 
 27: [----------] 64 tests from Pme_SolveTest
 27: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -111998,7 +112428,7 @@
 27: [       OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms)
 27: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy
 27: [       OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms)
-27: [----------] 64 tests from Pme_SolveTest (9 ms total)
+27: [----------] 64 tests from Pme_SolveTest (8 ms total)
 27: 
 27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest
 27: [ RUN      ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -112687,7 +113117,7 @@
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2
-27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms)
+27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4
@@ -112730,10 +113160,10 @@
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms)
 27: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23
 27: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms)
-27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (18 ms total)
+27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (16 ms total)
 27: 
 27: [----------] Global test environment tear-down
-27: [==========] 407 tests from 9 test suites ran. (134 ms total)
+27: [==========] 407 tests from 9 test suites ran. (162 ms total)
 27: [  PASSED  ] 311 tests.
 27: [  SKIPPED ] 96 tests, listed below:
 27: [  SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -112832,7 +113262,7 @@
 27: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy
 27: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_
 27: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy
-27/85 Test #27: EwaldUnitTests ............................   Passed    0.16 sec
+27/85 Test #27: EwaldUnitTests ............................   Passed    0.21 sec
 test 28
       Start 28: FFTUnitTests
 
@@ -112843,15 +113273,15 @@
 28: [----------] Global test environment set-up.
 28: [----------] 2 tests from ManyFFTTest
 28: [ RUN      ] ManyFFTTest.Complex1DLength48Multi5Test
-28: [       OK ] ManyFFTTest.Complex1DLength48Multi5Test (2 ms)
+28: [       OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms)
 28: [ RUN      ] ManyFFTTest.Real1DLength48Multi5Test
-28: [       OK ] ManyFFTTest.Real1DLength48Multi5Test (2 ms)
-28: [----------] 2 tests from ManyFFTTest (5 ms total)
+28: [       OK ] ManyFFTTest.Real1DLength48Multi5Test (7 ms)
+28: [----------] 2 tests from ManyFFTTest (13 ms total)
 28: 
 28: [----------] 1 test from FFTTest
 28: [ RUN      ] FFTTest.Real2DLength18_15Test
-28: [       OK ] FFTTest.Real2DLength18_15Test (0 ms)
-28: [----------] 1 test from FFTTest (0 ms total)
+28: [       OK ] FFTTest.Real2DLength18_15Test (2 ms)
+28: [----------] 1 test from FFTTest (2 ms total)
 28: 
 28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/0
@@ -112861,9 +113291,9 @@
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/2
 28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/3
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/4
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/0
 28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/1
@@ -112871,22 +113301,22 @@
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/2
 28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/3
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/3 (1 ms)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/3 (4 ms)
 28: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/4
-28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/4 (3 ms)
-28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (7 ms total)
+28: [       OK ] 7_8_25_36_60/FFTTest1D.Real/4 (5 ms)
+28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (15 ms total)
 28: 
 28: [----------] 2 tests from Works/ParameterizedFFTTest3D
 28: [ RUN      ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9
-28: [       OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms)
+28: [       OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms)
 28: [ RUN      ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10
 28: [       OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms)
-28: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total)
+28: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total)
 28: 
 28: [----------] Global test environment tear-down
-28: [==========] 15 tests from 4 test suites ran. (14 ms total)
+28: [==========] 15 tests from 4 test suites ran. (34 ms total)
 28: [  PASSED  ] 15 tests.
-28/85 Test #28: FFTUnitTests ..............................   Passed    0.04 sec
+28/85 Test #28: FFTUnitTests ..............................   Passed    0.07 sec
 test 29
       Start 29: GpuUtilsUnitTests
 
@@ -113090,9 +113520,9 @@
 29: [----------] 4 tests from AllocatorTest/3 (0 ms total)
 29: 
 29: [----------] Global test environment tear-down
-29: [==========] 64 tests from 22 test suites ran. (0 ms total)
+29: [==========] 64 tests from 22 test suites ran. (2 ms total)
 29: [  PASSED  ] 64 tests.
-29/85 Test #29: GpuUtilsUnitTests .........................   Passed    0.03 sec
+29/85 Test #29: GpuUtilsUnitTests .........................   Passed    0.04 sec
 test 30
       Start 30: HardwareUnitTests
 
@@ -113108,14 +113538,14 @@
 30: 
 30: [----------] 4 tests from HardwareTopologyTest
 30: [ RUN      ] HardwareTopologyTest.Execute
-30: [       OK ] HardwareTopologyTest.Execute (8 ms)
+30: [       OK ] HardwareTopologyTest.Execute (14 ms)
 30: [ RUN      ] HardwareTopologyTest.HwlocExecute
-30: [       OK ] HardwareTopologyTest.HwlocExecute (7 ms)
+30: [       OK ] HardwareTopologyTest.HwlocExecute (15 ms)
 30: [ RUN      ] HardwareTopologyTest.ProcessorSelfconsistency
-30: [       OK ] HardwareTopologyTest.ProcessorSelfconsistency (7 ms)
+30: [       OK ] HardwareTopologyTest.ProcessorSelfconsistency (13 ms)
 30: [ RUN      ] HardwareTopologyTest.NumaCacheSelfconsistency
-30: [       OK ] HardwareTopologyTest.NumaCacheSelfconsistency (7 ms)
-30: [----------] 4 tests from HardwareTopologyTest (30 ms total)
+30: [       OK ] HardwareTopologyTest.NumaCacheSelfconsistency (11 ms)
+30: [----------] 4 tests from HardwareTopologyTest (54 ms total)
 30: 
 30: [----------] 1 test from DevicesManagerTest
 30: [ RUN      ] DevicesManagerTest.Serialization
@@ -113124,7 +113554,7 @@
 30: 
 30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest
 30: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0
-30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms)
+30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms)
 30: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1
 30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms)
 30: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2
@@ -113133,7 +113563,7 @@
 30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms)
 30: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4
 30: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms)
-30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total)
+30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total)
 30: 
 30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest
 30: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0
@@ -113146,34 +113576,34 @@
 30: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms)
 30: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4
 30: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms)
-30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total)
+30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total)
 30: 
 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest
 30: [ RUN      ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0
 30: [       OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms)
 30: [ RUN      ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1
-30: [       OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms)
+30: [       OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (1 ms)
 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total)
 30: 
 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest
 30: [ RUN      ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
-30: [       OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms)
-30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total)
+30: [       OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms)
+30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total)
 30: 
 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest
 30: [ RUN      ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
-30: [       OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms)
+30: [       OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms)
 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total)
 30: 
 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest
 30: [ RUN      ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
-30: [       OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms)
-30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total)
+30: [       OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms)
+30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total)
 30: 
 30: [----------] Global test environment tear-down
-30: [==========] 21 tests from 9 test suites ran. (40 ms total)
+30: [==========] 21 tests from 9 test suites ran. (70 ms total)
 30: [  PASSED  ] 21 tests.
-30/85 Test #30: HardwareUnitTests .........................   Passed    0.06 sec
+30/85 Test #30: HardwareUnitTests .........................   Passed    0.09 sec
 test 31
       Start 31: MathUnitTests
 
@@ -113272,18 +113702,18 @@
 31: [ RUN      ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect
 31: [       OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationIsOne
-31: [       OK ] DensitySimilarityTest.CrossCorrelationIsOne (12 ms)
+31: [       OK ] DensitySimilarityTest.CrossCorrelationIsOne (31 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated
-31: [       OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (12 ms)
+31: [       OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (23 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated
-31: [       OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms)
+31: [       OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms)
 31: [ RUN      ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect
 31: [       OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms)
 31: [ RUN      ] DensitySimilarityTest.NormalizationCorrect
 31: [       OK ] DensitySimilarityTest.NormalizationCorrect (0 ms)
 31: [ RUN      ] DensitySimilarityTest.NormalizationAllNonPositive
 31: [       OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms)
-31: [----------] 14 tests from DensitySimilarityTest (26 ms total)
+31: [----------] 14 tests from DensitySimilarityTest (58 ms total)
 31: 
 31: [----------] 6 tests from StructureSimilarityTest
 31: [ RUN      ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD
@@ -113362,7 +113792,7 @@
 31: [       OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms)
 31: [ RUN      ] FunctionTest.ErfAndErfInvAreInversesDouble
 31: [       OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms)
-31: [----------] 21 tests from FunctionTest (0 ms total)
+31: [----------] 21 tests from FunctionTest (1 ms total)
 31: 
 31: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char
 31: [ RUN      ] FunctionTestIntegerTypes/0.IsPowerOfTwo
@@ -113905,9 +114335,9 @@
 31: [----------] 40 tests from RVecTest (0 ms total)
 31: 
 31: [----------] Global test environment tear-down
-31: [==========] 304 tests from 38 test suites ran. (29 ms total)
+31: [==========] 304 tests from 38 test suites ran. (63 ms total)
 31: [  PASSED  ] 304 tests.
-31/85 Test #31: MathUnitTests .............................   Passed    0.06 sec
+31/85 Test #31: MathUnitTests .............................   Passed    0.09 sec
 test 32
       Start 32: MdrunUtilityUnitTests
 
@@ -113956,7 +114386,7 @@
 32: NOTE: Affinity setting failed.
 32: [       OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms)
 32: [ RUN      ] ThreadAffinityTest.PinsMultipleThreadsWithAuto
-32: [       OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (3 ms)
+32: [       OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms)
 32: [ RUN      ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced
 32: [       OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms)
 32: [ RUN      ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads
@@ -113964,10 +114394,10 @@
 32: [ RUN      ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing
 32: NOTE: Affinity setting for 1/2 threads failed.
 32: [       OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms)
-32: [----------] 17 tests from ThreadAffinityTest (6 ms total)
+32: [----------] 17 tests from ThreadAffinityTest (4 ms total)
 32: 
 32: [----------] Global test environment tear-down
-32: [==========] 21 tests from 2 test suites ran. (6 ms total)
+32: [==========] 21 tests from 2 test suites ran. (4 ms total)
 32: [  PASSED  ] 21 tests.
 32/85 Test #32: MdrunUtilityUnitTests .....................   Passed    0.02 sec
 test 33
@@ -113980,40 +114410,40 @@
 33: [----------] Global test environment set-up.
 33: [----------] 6 tests from ThreadAffinityMultiRankTest
 33: [ RUN      ] ThreadAffinityMultiRankTest.PinsWholeNode
-33: [       OK ] ThreadAffinityMultiRankTest.PinsWholeNode (14 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.PinsWholeNode (2 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride
-33: [       OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (19 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (4 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.PinsTwoNodes
-33: [       OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (31 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled
-33: [       OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (14 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto
-33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (1 ms)
+33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (6 ms)
 33: [ RUN      ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce
 33: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms)
-33: [----------] 6 tests from ThreadAffinityMultiRankTest (82 ms total)
+33: [----------] 6 tests from ThreadAffinityMultiRankTest (16 ms total)
 33: 
 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly
 33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (6 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (5 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (1 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly
-33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms)
+33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (4 ms)
 33: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly
 33: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (1 ms)
-33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (12 ms total)
+33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (16 ms total)
 33: 
 33: [----------] Global test environment tear-down
-33: [==========] 13 tests from 2 test suites ran. (95 ms total)
+33: [==========] 13 tests from 2 test suites ran. (33 ms total)
 33: [  PASSED  ] 13 tests.
-33/85 Test #33: MdrunUtilityMpiUnitTests ..................   Passed    0.11 sec
+33/85 Test #33: MdrunUtilityMpiUnitTests ..................   Passed    0.05 sec
 test 34
       Start 34: MDSpanTests
 
@@ -114110,7 +114540,7 @@
 34: [----------] Global test environment tear-down
 34: [==========] 32 tests from 7 test suites ran. (0 ms total)
 34: [  PASSED  ] 32 tests.
-34/85 Test #34: MDSpanTests ...............................   Passed    0.01 sec
+34/85 Test #34: MDSpanTests ...............................   Passed    0.02 sec
 test 35
       Start 35: MdtypesUnitTest
 
@@ -114143,10 +114573,10 @@
 35: 
 35: [----------] 2 tests from CheckpointDataTest
 35: [ RUN      ] CheckpointDataTest.SingleDataTest
-35: [       OK ] CheckpointDataTest.SingleDataTest (0 ms)
+35: [       OK ] CheckpointDataTest.SingleDataTest (1 ms)
 35: [ RUN      ] CheckpointDataTest.MultiDataTest
-35: [       OK ] CheckpointDataTest.MultiDataTest (3 ms)
-35: [----------] 2 tests from CheckpointDataTest (3 ms total)
+35: [       OK ] CheckpointDataTest.MultiDataTest (7 ms)
+35: [----------] 2 tests from CheckpointDataTest (8 ms total)
 35: 
 35: [----------] 7 tests from ForceBuffers
 35: [ RUN      ] ForceBuffers.ConstructsUnpinned
@@ -114299,7 +114729,7 @@
 35: [       OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms)
 35: [ RUN      ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3
 35: [       OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms)
-35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total)
+35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (2 ms total)
 35: 
 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest
 35: [ RUN      ] ChecksStepInterval/MtsIntervalTest.Works/0
@@ -114335,9 +114765,9 @@
 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total)
 35: 
 35: [----------] Global test environment tear-down
-35: [==========] 97 tests from 7 test suites ran. (5 ms total)
+35: [==========] 97 tests from 7 test suites ran. (11 ms total)
 35: [  PASSED  ] 97 tests.
-35/85 Test #35: MdtypesUnitTest ...........................   Passed    0.02 sec
+35/85 Test #35: MdtypesUnitTest ...........................   Passed    0.04 sec
 test 36
       Start 36: OnlineHelpUnitTests
 
@@ -114400,12 +114830,12 @@
 36: [       OK ] HelpWriterContextTest.FormatsGridTable (0 ms)
 36: [ RUN      ] HelpWriterContextTest.FormatsTitles
 36: [       OK ] HelpWriterContextTest.FormatsTitles (0 ms)
-36: [----------] 11 tests from HelpWriterContextTest (0 ms total)
+36: [----------] 11 tests from HelpWriterContextTest (1 ms total)
 36: 
 36: [----------] Global test environment tear-down
-36: [==========] 22 tests from 4 test suites ran. (1 ms total)
+36: [==========] 22 tests from 4 test suites ran. (3 ms total)
 36: [  PASSED  ] 22 tests.
-36/85 Test #36: OnlineHelpUnitTests .......................   Passed    0.01 sec
+36/85 Test #36: OnlineHelpUnitTests .......................   Passed    0.02 sec
 test 37
       Start 37: OptionsUnitTests
 
@@ -114688,12 +115118,12 @@
 37: [       OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms)
 37: [ RUN      ] TreeValueSupportTest.SupportsEnumOption
 37: [       OK ] TreeValueSupportTest.SupportsEnumOption (0 ms)
-37: [----------] 7 tests from TreeValueSupportTest (0 ms total)
+37: [----------] 7 tests from TreeValueSupportTest (1 ms total)
 37: 
 37: [----------] Global test environment tear-down
-37: [==========] 111 tests from 18 test suites ran. (3 ms total)
+37: [==========] 111 tests from 18 test suites ran. (6 ms total)
 37: [  PASSED  ] 111 tests.
-37/85 Test #37: OptionsUnitTests ..........................   Passed    0.02 sec
+37/85 Test #37: OptionsUnitTests ..........................   Passed    0.03 sec
 test 38
       Start 38: PbcutilUnitTest
 
@@ -114789,12 +115219,12 @@
 38: [       OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms)
 38: [ RUN      ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26
 38: [       OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms)
-38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (3 ms total)
+38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (8 ms total)
 38: 
 38: [----------] Global test environment tear-down
-38: [==========] 37 tests from 5 test suites ran. (4 ms total)
+38: [==========] 37 tests from 5 test suites ran. (10 ms total)
 38: [  PASSED  ] 37 tests.
-38/85 Test #38: PbcutilUnitTest ...........................   Passed    0.02 sec
+38/85 Test #38: PbcutilUnitTest ...........................   Passed    0.03 sec
 test 39
       Start 39: RandomUnitTests
 
@@ -114922,9 +115352,9 @@
 39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total)
 39: 
 39: [----------] Global test environment tear-down
-39: [==========] 44 tests from 10 test suites ran. (1 ms total)
+39: [==========] 44 tests from 10 test suites ran. (3 ms total)
 39: [  PASSED  ] 44 tests.
-39/85 Test #39: RandomUnitTests ...........................   Passed    0.02 sec
+39/85 Test #39: RandomUnitTests ...........................   Passed    0.03 sec
 test 40
       Start 40: RestraintTests
 
@@ -114941,7 +115371,7 @@
 40: [----------] Global test environment tear-down
 40: [==========] 1 test from 1 test suite ran. (0 ms total)
 40: [  PASSED  ] 1 test.
-40/85 Test #40: RestraintTests ............................   Passed    0.01 sec
+40/85 Test #40: RestraintTests ............................   Passed    0.02 sec
 test 41
       Start 41: TableUnitTests
 
@@ -114952,26 +115382,26 @@
 41: [----------] Global test environment set-up.
 41: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable
 41: [ RUN      ] SplineTableTest/0.HandlesIncorrectInput
-41: [       OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms)
+41: [       OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms)
 41: [ RUN      ] SplineTableTest/0.Sinc
 41: [       OK ] SplineTableTest/0.Sinc (0 ms)
 41: [ RUN      ] SplineTableTest/0.LJ12
-41: [       OK ] SplineTableTest/0.LJ12 (8 ms)
+41: [       OK ] SplineTableTest/0.LJ12 (15 ms)
 41: [ RUN      ] SplineTableTest/0.PmeCorrection
-41: [       OK ] SplineTableTest/0.PmeCorrection (0 ms)
+41: [       OK ] SplineTableTest/0.PmeCorrection (1 ms)
 41: [ RUN      ] SplineTableTest/0.HandlesIncorrectNumericalInput
 41: [       OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms)
 41: [ RUN      ] SplineTableTest/0.NumericalInputPmeCorr
 41: [       OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms)
 41: [ RUN      ] SplineTableTest/0.TwoFunctions
-41: [       OK ] SplineTableTest/0.TwoFunctions (13 ms)
+41: [       OK ] SplineTableTest/0.TwoFunctions (24 ms)
 41: [ RUN      ] SplineTableTest/0.ThreeFunctions
-41: [       OK ] SplineTableTest/0.ThreeFunctions (12 ms)
+41: [       OK ] SplineTableTest/0.ThreeFunctions (18 ms)
 41: [ RUN      ] SplineTableTest/0.Simd
-41: [       OK ] SplineTableTest/0.Simd (2 ms)
+41: [       OK ] SplineTableTest/0.Simd (3 ms)
 41: [ RUN      ] SplineTableTest/0.SimdTwoFunctions
-41: [       OK ] SplineTableTest/0.SimdTwoFunctions (9 ms)
-41: [----------] 10 tests from SplineTableTest/0 (48 ms total)
+41: [       OK ] SplineTableTest/0.SimdTwoFunctions (13 ms)
+41: [----------] 10 tests from SplineTableTest/0 (79 ms total)
 41: 
 41: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable
 41: [ RUN      ] SplineTableTest/1.HandlesIncorrectInput
@@ -114979,7 +115409,7 @@
 41: [ RUN      ] SplineTableTest/1.Sinc
 41: [       OK ] SplineTableTest/1.Sinc (0 ms)
 41: [ RUN      ] SplineTableTest/1.LJ12
-41: [       OK ] SplineTableTest/1.LJ12 (12 ms)
+41: [       OK ] SplineTableTest/1.LJ12 (15 ms)
 41: [ RUN      ] SplineTableTest/1.PmeCorrection
 41: [       OK ] SplineTableTest/1.PmeCorrection (0 ms)
 41: [ RUN      ] SplineTableTest/1.HandlesIncorrectNumericalInput
@@ -114989,17 +115419,17 @@
 41: [ RUN      ] SplineTableTest/1.TwoFunctions
 41: [       OK ] SplineTableTest/1.TwoFunctions (27 ms)
 41: [ RUN      ] SplineTableTest/1.ThreeFunctions
-41: [       OK ] SplineTableTest/1.ThreeFunctions (29 ms)
+41: [       OK ] SplineTableTest/1.ThreeFunctions (28 ms)
 41: [ RUN      ] SplineTableTest/1.Simd
 41: [       OK ] SplineTableTest/1.Simd (5 ms)
 41: [ RUN      ] SplineTableTest/1.SimdTwoFunctions
 41: [       OK ] SplineTableTest/1.SimdTwoFunctions (22 ms)
-41: [----------] 10 tests from SplineTableTest/1 (99 ms total)
+41: [----------] 10 tests from SplineTableTest/1 (102 ms total)
 41: 
 41: [----------] Global test environment tear-down
-41: [==========] 20 tests from 2 test suites ran. (148 ms total)
+41: [==========] 20 tests from 2 test suites ran. (182 ms total)
 41: [  PASSED  ] 20 tests.
-41/85 Test #41: TableUnitTests ............................   Passed    0.16 sec
+41/85 Test #41: TableUnitTests ............................   Passed    0.20 sec
 test 42
       Start 42: TaskAssignmentUnitTests
 
@@ -115021,9 +115451,9 @@
 42: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total)
 42: 
 42: [----------] Global test environment tear-down
-42: [==========] 3 tests from 2 test suites ran. (0 ms total)
+42: [==========] 3 tests from 2 test suites ran. (1 ms total)
 42: [  PASSED  ] 3 tests.
-42/85 Test #42: TaskAssignmentUnitTests ...................   Passed    0.01 sec
+42/85 Test #42: TaskAssignmentUnitTests ...................   Passed    0.02 sec
 test 43
       Start 43: GmxTimingTests
 
@@ -115104,7 +115534,7 @@
 44:          be removed in a future GROMACS version. Please, consider
 44:          using another file format for your input.
 44: 
-44: [       OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms)
+44: [       OK ] IndexTest.AnalyseWorksDefaultGroups (6 ms)
 44: [ RUN      ] IndexTest.WriteIndexWorks
 44: 
 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -115116,7 +115546,7 @@
 44:          be removed in a future GROMACS version. Please, consider
 44:          using another file format for your input.
 44: 
-44: [       OK ] IndexTest.WriteIndexWorks (1 ms)
+44: [       OK ] IndexTest.WriteIndexWorks (4 ms)
 44: [ RUN      ] IndexTest.WriteAndReadIndexWorks
 44: 
 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -115128,8 +115558,8 @@
 44:          be removed in a future GROMACS version. Please, consider
 44:          using another file format for your input.
 44: 
-44: [       OK ] IndexTest.WriteAndReadIndexWorks (1 ms)
-44: [----------] 3 tests from IndexTest (5 ms total)
+44: [       OK ] IndexTest.WriteAndReadIndexWorks (4 ms)
+44: [----------] 3 tests from IndexTest (16 ms total)
 44: 
 44: [----------] 4 tests from MtopTest
 44: [ RUN      ] MtopTest.RangeBasedLoop
@@ -115176,7 +115606,7 @@
 44: [       OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms)
 44: [ RUN      ] StringTableTest.CanCopyToLegacyTable
 44: [       OK ] StringTableTest.CanCopyToLegacyTable (0 ms)
-44: [----------] 13 tests from StringTableTest (0 ms total)
+44: [----------] 13 tests from StringTableTest (2 ms total)
 44: 
 44: [----------] 6 tests from LegacySymtabTest
 44: [ RUN      ] LegacySymtabTest.EmptyOnOpen
@@ -115423,15 +115853,15 @@
 44: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms)
 44: [ RUN      ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53
 44: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms)
-44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (5 ms total)
+44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (13 ms total)
 44: 
 44: [----------] Global test environment tear-down
-44: [==========] 153 tests from 10 test suites ran. (13 ms total)
+44: [==========] 153 tests from 10 test suites ran. (33 ms total)
 44: [  PASSED  ] 153 tests.
 44: 
 44:   YOU HAVE 1 DISABLED TEST
 44: 
-44/85 Test #44: TopologyTest ..............................   Passed    0.03 sec
+44/85 Test #44: TopologyTest ..............................   Passed    0.06 sec
 test 45
       Start 45: PullTest
 
@@ -115851,29 +116281,29 @@
 46: [ RUN      ] SimdMathTest.maskzInvsqrt
 46: [       OK ] SimdMathTest.maskzInvsqrt (0 ms)
 46: [ RUN      ] SimdMathTest.invsqrtPair
-46: [       OK ] SimdMathTest.invsqrtPair (0 ms)
+46: [       OK ] SimdMathTest.invsqrtPair (1 ms)
 46: [ RUN      ] SimdMathTest.sqrt
-46: [       OK ] SimdMathTest.sqrt (0 ms)
+46: [       OK ] SimdMathTest.sqrt (2 ms)
 46: [ RUN      ] SimdMathTest.sqrtUnsafe
 46: [       OK ] SimdMathTest.sqrtUnsafe (0 ms)
 46: [ RUN      ] SimdMathTest.inv
-46: [       OK ] SimdMathTest.inv (1 ms)
+46: [       OK ] SimdMathTest.inv (2 ms)
 46: [ RUN      ] SimdMathTest.maskzInv
 46: [       OK ] SimdMathTest.maskzInv (0 ms)
 46: [ RUN      ] SimdMathTest.cbrt
-46: [       OK ] SimdMathTest.cbrt (0 ms)
+46: [       OK ] SimdMathTest.cbrt (1 ms)
 46: [ RUN      ] SimdMathTest.invcbrt
-46: [       OK ] SimdMathTest.invcbrt (1 ms)
+46: [       OK ] SimdMathTest.invcbrt (3 ms)
 46: [ RUN      ] SimdMathTest.log2
-46: [       OK ] SimdMathTest.log2 (0 ms)
+46: [       OK ] SimdMathTest.log2 (1 ms)
 46: [ RUN      ] SimdMathTest.log
-46: [       OK ] SimdMathTest.log (0 ms)
+46: [       OK ] SimdMathTest.log (1 ms)
 46: [ RUN      ] SimdMathTest.exp2
-46: [       OK ] SimdMathTest.exp2 (1 ms)
+46: [       OK ] SimdMathTest.exp2 (2 ms)
 46: [ RUN      ] SimdMathTest.exp2Unsafe
 46: [       OK ] SimdMathTest.exp2Unsafe (0 ms)
 46: [ RUN      ] SimdMathTest.exp
-46: [       OK ] SimdMathTest.exp (1 ms)
+46: [       OK ] SimdMathTest.exp (3 ms)
 46: [ RUN      ] SimdMathTest.expUnsafe
 46: [       OK ] SimdMathTest.expUnsafe (0 ms)
 46: [ RUN      ] SimdMathTest.pow
@@ -115881,47 +116311,47 @@
 46: [ RUN      ] SimdMathTest.powUnsafe
 46: [       OK ] SimdMathTest.powUnsafe (0 ms)
 46: [ RUN      ] SimdMathTest.erf
-46: [       OK ] SimdMathTest.erf (0 ms)
+46: [       OK ] SimdMathTest.erf (1 ms)
 46: [ RUN      ] SimdMathTest.erfc
-46: [       OK ] SimdMathTest.erfc (0 ms)
+46: [       OK ] SimdMathTest.erfc (1 ms)
 46: [ RUN      ] SimdMathTest.sin
-46: [       OK ] SimdMathTest.sin (0 ms)
+46: [       OK ] SimdMathTest.sin (1 ms)
 46: [ RUN      ] SimdMathTest.cos
-46: [       OK ] SimdMathTest.cos (0 ms)
+46: [       OK ] SimdMathTest.cos (1 ms)
 46: [ RUN      ] SimdMathTest.tan
-46: [       OK ] SimdMathTest.tan (1 ms)
+46: [       OK ] SimdMathTest.tan (2 ms)
 46: [ RUN      ] SimdMathTest.asin
 46: [       OK ] SimdMathTest.asin (0 ms)
 46: [ RUN      ] SimdMathTest.acos
-46: [       OK ] SimdMathTest.acos (0 ms)
+46: [       OK ] SimdMathTest.acos (1 ms)
 46: [ RUN      ] SimdMathTest.atan
 46: [       OK ] SimdMathTest.atan (0 ms)
 46: [ RUN      ] SimdMathTest.atan2
 46: [       OK ] SimdMathTest.atan2 (0 ms)
 46: [ RUN      ] SimdMathTest.pmeForceCorrection
-46: [       OK ] SimdMathTest.pmeForceCorrection (0 ms)
+46: [       OK ] SimdMathTest.pmeForceCorrection (1 ms)
 46: [ RUN      ] SimdMathTest.pmePotentialCorrection
-46: [       OK ] SimdMathTest.pmePotentialCorrection (0 ms)
+46: [       OK ] SimdMathTest.pmePotentialCorrection (1 ms)
 46: [ RUN      ] SimdMathTest.invsqrtSingleAccuracy
 46: [       OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.invsqrtPairSingleAccuracy
-46: [       OK ] SimdMathTest.invsqrtPairSingleAccuracy (0 ms)
+46: [       OK ] SimdMathTest.invsqrtPairSingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.sqrtSingleAccuracy
-46: [       OK ] SimdMathTest.sqrtSingleAccuracy (0 ms)
+46: [       OK ] SimdMathTest.sqrtSingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.sqrtSingleAccuracyUnsafe
 46: [       OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms)
 46: [ RUN      ] SimdMathTest.invSingleAccuracy
 46: [       OK ] SimdMathTest.invSingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.cbrtSingleAccuracy
-46: [       OK ] SimdMathTest.cbrtSingleAccuracy (0 ms)
+46: [       OK ] SimdMathTest.cbrtSingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.invcbrtSingleAccuracy
-46: [       OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms)
+46: [       OK ] SimdMathTest.invcbrtSingleAccuracy (2 ms)
 46: [ RUN      ] SimdMathTest.log2SingleAccuracy
 46: [       OK ] SimdMathTest.log2SingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.logSingleAccuracy
 46: [       OK ] SimdMathTest.logSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.exp2SingleAccuracy
-46: [       OK ] SimdMathTest.exp2SingleAccuracy (0 ms)
+46: [       OK ] SimdMathTest.exp2SingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.exp2SingleAccuracyUnsafe
 46: [       OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms)
 46: [ RUN      ] SimdMathTest.expSingleAccuracy
@@ -115937,11 +116367,11 @@
 46: [ RUN      ] SimdMathTest.erfcSingleAccuracy
 46: [       OK ] SimdMathTest.erfcSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.sinSingleAccuracy
-46: [       OK ] SimdMathTest.sinSingleAccuracy (0 ms)
+46: [       OK ] SimdMathTest.sinSingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.cosSingleAccuracy
-46: [       OK ] SimdMathTest.cosSingleAccuracy (0 ms)
+46: [       OK ] SimdMathTest.cosSingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.tanSingleAccuracy
-46: [       OK ] SimdMathTest.tanSingleAccuracy (0 ms)
+46: [       OK ] SimdMathTest.tanSingleAccuracy (1 ms)
 46: [ RUN      ] SimdMathTest.asinSingleAccuracy
 46: [       OK ] SimdMathTest.asinSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.acosSingleAccuracy
@@ -115954,7 +116384,7 @@
 46: [       OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms)
 46: [ RUN      ] SimdMathTest.pmePotentialCorrectionSingleAccuracy
 46: [       OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms)
-46: [----------] 56 tests from SimdMathTest (31 ms total)
+46: [----------] 56 tests from SimdMathTest (61 ms total)
 46: 
 46: [----------] 1 test from EmptyArrayRefTest
 46: [ RUN      ] EmptyArrayRefTest.IsEmpty
@@ -116027,9 +116457,9 @@
 46: [----------] 3 tests from SimdVectorOperationsTest (0 ms total)
 46: 
 46: [----------] Global test environment tear-down
-46: [==========] 247 tests from 19 test suites ran. (32 ms total)
+46: [==========] 247 tests from 19 test suites ran. (63 ms total)
 46: [  PASSED  ] 247 tests.
-46/85 Test #46: SimdUnitTests .............................   Passed    0.05 sec
+46/85 Test #46: SimdUnitTests .............................   Passed    0.09 sec
 test 47
       Start 47: CompatibilityHelpersTests
 
@@ -116114,7 +116544,7 @@
 48: Now printing out rotamer occupancies...
 48: Now calculating Chi product trajectories...
 48: 
Printing chiproductLYS1.xvg    and histo-chiprodLYS1.xvg  
Printing chiproductVAL2.xvg    and histo-chiprodVAL2.xvg  
Printing chiproductPHE3.xvg    and histo-chiprodPHE3.xvg  
Printing chiproductARG5.xvg    and histo-chiprodARG5.xvg  
Printing chiproductCYS6.xvg    and histo-chiprodCYS6.xvg  
Printing chiproductGLU7.xvg    and histo-chiprodGLU7.xvg  
Printing chiproductLEU8.xvg    and histo-chiprodLEU8.xvg  
-48: [       OK ] GmxChiTest.gmxchiWorksWithAll (422 ms)
+48: [       OK ] GmxChiTest.gmxchiWorksWithAll (453 ms)
 48: [ RUN      ] GmxChiTest.gmxchiWorksWithr0AndrN
 48: Analyzing from residue 2 to residue 6
 48: 5 residues with dihedrals found
@@ -116129,8 +116559,8 @@
 48: Now printing out rotamer occupancies...
 48: Now calculating Chi product trajectories...
 48: 
Printing chiproductVAL2.xvg    and histo-chiprodVAL2.xvg  
Printing chiproductPHE3.xvg    and histo-chiprodPHE3.xvg  
Printing chiproductARG5.xvg    and histo-chiprodARG5.xvg  
Printing chiproductCYS6.xvg    and histo-chiprodCYS6.xvg  
-48: [       OK ] GmxChiTest.gmxchiWorksWithr0AndrN (204 ms)
-48: [----------] 2 tests from GmxChiTest (698 ms total)
+48: [       OK ] GmxChiTest.gmxchiWorksWithr0AndrN (200 ms)
+48: [----------] 2 tests from GmxChiTest (725 ms total)
 48: 
 48: [----------] 10 tests from MindistTest
 48: [ RUN      ] MindistTest.mindistWorksWithSingleAtoms
@@ -116347,7 +116777,7 @@
 48:          using another file format for your input.
 48: 
 48: Selected 0: 'System'
-48: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms)
+48: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (0 ms)
 48: [ RUN      ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2
 48: Group     0 (         System) has     6 elements
 48: Group     1 (          Water) has     6 elements
@@ -116395,7 +116825,7 @@
 48:          using another file format for your input.
 48: 
 48: Selected 0: 'System'
-48: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms)
+48: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (0 ms)
 48: [ RUN      ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4
 48: Group     0 (         System) has     6 elements
 48: Group     1 (          Water) has     6 elements
@@ -116445,9 +116875,9 @@
 48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (10 ms total)
 48: 
 48: [----------] Global test environment tear-down
-48: [==========] 29 tests from 4 test suites ran. (718 ms total)
+48: [==========] 29 tests from 4 test suites ran. (745 ms total)
 48: [  PASSED  ] 29 tests.
-48/85 Test #48: GmxAnaTest ................................   Passed    0.74 sec
+48/85 Test #48: GmxAnaTest ................................   Passed    0.77 sec
 test 49
       Start 49: GmxPreprocessTests
 
@@ -116527,7 +116957,7 @@
 49: Replacing solvent molecule 155 (atom 465) with CL
 49: Replacing solvent molecule 99 (atom 297) with CL
 49: 
-49: Setting the LD random seed to -169970267
+49: Setting the LD random seed to -16401
 49: 
 49: Generated 331705 of the 331705 non-bonded parameter combinations
 49: 
@@ -116545,7 +116975,7 @@
 49: Will try to add 4 NA ions and 4 CL ions.
 49: Select a continuous group of solvent molecules
 49: Selected 1: 'Water'
-49: [       OK ] GenionTest.HighConcentrationIonPlacement (259 ms)
+49: [       OK ] GenionTest.HighConcentrationIonPlacement (273 ms)
 49: [ RUN      ] GenionTest.NoIonPlacement
 49: 
 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]:
@@ -116577,7 +117007,7 @@
 49: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 49: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 49: No ions to add, will just copy input configuration.
-49: Setting the LD random seed to -37230082
+49: Setting the LD random seed to -29216769
 49: 
 49: Generated 331705 of the 331705 non-bonded parameter combinations
 49: 
@@ -116592,8 +117022,8 @@
 49: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 49: 
 49: This run will generate roughly 0 Mb of data
-49: [       OK ] GenionTest.NoIonPlacement (222 ms)
-49: [----------] 2 tests from GenionTest (482 ms total)
+49: [       OK ] GenionTest.NoIonPlacement (216 ms)
+49: [----------] 2 tests from GenionTest (489 ms total)
 49: 
 49: [----------] 1 test from GenRestrTest
 49: [ RUN      ] GenRestrTest.SimpleRestraintsGenerated
@@ -116611,8 +117041,8 @@
 49: Group     9 (    SideChain-H) has    35 elements
 49: Select a group: Select group to position restrain
 49: Selected 3: 'C-alpha'
-49: [       OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms)
-49: [----------] 1 test from GenRestrTest (0 ms total)
+49: [       OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms)
+49: [----------] 1 test from GenRestrTest (1 ms total)
 49: 
 49: [----------] 9 tests from PreprocessingAtomTypesTest
 49: [ RUN      ] PreprocessingAtomTypesTest.EmptyOnCreate
@@ -116681,7 +117111,7 @@
 49: 
 49: There were 2 NOTEs
 49: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-49: Setting the LD random seed to -1078132993
+49: Setting the LD random seed to 1605993151
 49: 
 49: Generated 10 of the 10 non-bonded parameter combinations
 49: 
@@ -116689,7 +117119,7 @@
 49: 
 49: Excluding 0 bonded neighbours molecule type 'A'
 49: 
-49: Setting gen_seed to -536905765
+49: Setting gen_seed to 2145614831
 49: 
 49: Velocities were taken from a Maxwell distribution at 300 K
 49: Analysing residue names:
@@ -117043,7 +117473,7 @@
 49:   For a correct single-point energy evaluation with nsteps = 0, use
 49:   continuation = yes to avoid constraining the input coordinates.
 49: 
-49: [       OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms)
+49: [       OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms)
 49: [ RUN      ] GetIrTest.RejectsImplicitSolventYes
 49: [       OK ] GetIrTest.RejectsImplicitSolventYes (9 ms)
 49: [ RUN      ] GetIrTest.AcceptsMimic
@@ -117052,7 +117482,7 @@
 49:   For a correct single-point energy evaluation with nsteps = 0, use
 49:   continuation = yes to avoid constraining the input coordinates.
 49: 
-49: [       OK ] GetIrTest.AcceptsMimic (4 ms)
+49: [       OK ] GetIrTest.AcceptsMimic (2 ms)
 49: [ RUN      ] GetIrTest.AcceptsTransformationCoord
 49: 
 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]:
@@ -117066,7 +117496,7 @@
 49:   For a correct single-point energy evaluation with nsteps = 0, use
 49:   continuation = yes to avoid constraining the input coordinates.
 49: 
-49: [       OK ] GetIrTest.AcceptsTransformationCoord (4 ms)
+49: [       OK ] GetIrTest.AcceptsTransformationCoord (2 ms)
 49: [ RUN      ] GetIrTest.InvalidTransformationCoordWithConstraint
 49: 
 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]:
@@ -117077,7 +117507,7 @@
 49:   For a correct single-point energy evaluation with nsteps = 0, use
 49:   continuation = yes to avoid constraining the input coordinates.
 49: 
-49: [       OK ] GetIrTest.InvalidTransformationCoordWithConstraint (3 ms)
+49: [       OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms)
 49: [ RUN      ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression
 49: 
 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]:
@@ -117089,7 +117519,7 @@
 49:   For a correct single-point energy evaluation with nsteps = 0, use
 49:   continuation = yes to avoid constraining the input coordinates.
 49: 
-49: [       OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (3 ms)
+49: [       OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms)
 49: [ RUN      ] GetIrTest.InvalidTransformationCoordDxValue
 49: 
 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]:
@@ -117101,7 +117531,7 @@
 49:   For a correct single-point energy evaluation with nsteps = 0, use
 49:   continuation = yes to avoid constraining the input coordinates.
 49: 
-49: [       OK ] GetIrTest.InvalidTransformationCoordDxValue (3 ms)
+49: [       OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms)
 49: [ RUN      ] GetIrTest.MissingTransformationCoordExpression
 49: 
 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]:
@@ -117113,15 +117543,15 @@
 49:   For a correct single-point energy evaluation with nsteps = 0, use
 49:   continuation = yes to avoid constraining the input coordinates.
 49: 
-49: [       OK ] GetIrTest.MissingTransformationCoordExpression (3 ms)
+49: [       OK ] GetIrTest.MissingTransformationCoordExpression (1 ms)
 49: [ RUN      ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep
-49: [       OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (2 ms)
+49: [       OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms)
 49: [ RUN      ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta
-49: [       OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (2 ms)
+49: [       OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms)
 49: [ RUN      ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep
-49: [       OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (2 ms)
+49: [       OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms)
 49: [ RUN      ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta
-49: [       OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (2 ms)
+49: [       OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms)
 49: [ RUN      ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch
 49: 
 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]:
@@ -117131,7 +117561,7 @@
 49:   potentials.
 49: 
 49: 
-49: [       OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (2 ms)
+49: [       OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms)
 49: [ RUN      ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta
 49: 
 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]:
@@ -117140,7 +117570,7 @@
 49:   after 100001 steps.
 49: 
 49: 
-49: [       OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (2 ms)
+49: [       OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms)
 49: [ RUN      ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta
 49: 
 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]:
@@ -117149,7 +117579,7 @@
 49:   after 100001 steps.
 49: 
 49: 
-49: [       OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (2 ms)
+49: [       OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms)
 49: [ RUN      ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch
 49: 
 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]:
@@ -117158,7 +117588,7 @@
 49:   simulation after 100001 steps.
 49: 
 49: 
-49: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (2 ms)
+49: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms)
 49: [ RUN      ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta
 49: 
 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]:
@@ -117167,12 +117597,12 @@
 49:   simulation after 100001 steps.
 49: 
 49: 
-49: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (2 ms)
+49: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms)
 49: [ RUN      ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep
-49: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (2 ms)
+49: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms)
 49: [ RUN      ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta
-49: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (2 ms)
-49: [----------] 34 tests from GetIrTest (110 ms total)
+49: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms)
+49: [----------] 34 tests from GetIrTest (91 ms total)
 49: 
 49: [----------] 6 tests from SolvateTest
 49: [ RUN      ] SolvateTest.cs_box_Works
@@ -117214,7 +117644,7 @@
 49: Density                :     1056.36 (g/l)
 49: Number of solvent molecules:     47   
 49: 
-49: [       OK ] SolvateTest.cs_box_Works (4 ms)
+49: [       OK ] SolvateTest.cs_box_Works (2 ms)
 49: [ RUN      ] SolvateTest.cs_cp_Works
 49: Reading solute configuration
 49: Reading solvent configuration
@@ -117256,7 +117686,7 @@
 49: Density                :     974.777 (g/l)
 49: Number of solvent molecules:    886   
 49: 
-49: [       OK ] SolvateTest.cs_cp_Works (18 ms)
+49: [       OK ] SolvateTest.cs_cp_Works (13 ms)
 49: [ RUN      ] SolvateTest.cs_cp_p_Works
 49: Reading solute configuration
 49: Reading solvent configuration
@@ -117300,7 +117730,7 @@
 49: 
 49: Processing topology
 49: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top)
-49: [       OK ] SolvateTest.cs_cp_p_Works (15 ms)
+49: [       OK ] SolvateTest.cs_cp_p_Works (12 ms)
 49: [ RUN      ] SolvateTest.shell_Works
 49: Reading solute configuration
 49: Reading solvent configuration
@@ -117343,7 +117773,7 @@
 49: Density                :       279.3 (g/l)
 49: Number of solvent molecules:    252   
 49: 
-49: [       OK ] SolvateTest.shell_Works (8 ms)
+49: [       OK ] SolvateTest.shell_Works (6 ms)
 49: [ RUN      ] SolvateTest.update_Topology_Works
 49: Reading solute configuration
 49: Reading solvent configuration
@@ -117389,7 +117819,7 @@
 49: Processing topology
 49: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top)
 49: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top)
-49: [       OK ] SolvateTest.update_Topology_Works (48 ms)
+49: [       OK ] SolvateTest.update_Topology_Works (45 ms)
 49: [ RUN      ] SolvateTest.cs_pdb_big_box_Works
 49: Reading solvent configuration
 49: 
@@ -117430,7 +117860,7 @@
 49: Number of solvent molecules:    221   
 49: 
 49: [       OK ] SolvateTest.cs_pdb_big_box_Works (4 ms)
-49: [----------] 6 tests from SolvateTest (99 ms total)
+49: [----------] 6 tests from SolvateTest (84 ms total)
 49: 
 49: [----------] 1 test from TopDirTests
 49: [ RUN      ] TopDirTests.NamesArrayHasCorrectSize
@@ -117473,9 +117903,9 @@
 49: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total)
 49: 
 49: [----------] Global test environment tear-down
-49: [==========] 92 tests from 12 test suites ran. (713 ms total)
+49: [==========] 92 tests from 12 test suites ran. (687 ms total)
 49: [  PASSED  ] 92 tests.
-49/85 Test #49: GmxPreprocessTests ........................   Passed    0.74 sec
+49/85 Test #49: GmxPreprocessTests ........................   Passed    0.71 sec
 test 50
       Start 50: Pdb2gmx1Test
 
@@ -117564,7 +117994,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -117647,7 +118077,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -117726,7 +118156,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -117807,7 +118237,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -117890,7 +118320,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -118311,7 +118741,7 @@
 50: The Oplsaa force field and the tip3p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -118474,7 +118904,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -119138,7 +119568,7 @@
 50: The Oplsaa force field and the tip4p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -119544,7 +119974,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -119713,7 +120143,7 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
 50: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 50: All occupancies are one
@@ -119965,13 +120395,13 @@
 50: The Oplsaa force field and the tip5p water model are used.
 50: 
 50: 		--------- ETON ESAELP ------------
-50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms)
-50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (743 ms total)
+50: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms)
+50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (700 ms total)
 50: 
 50: [----------] Global test environment tear-down
-50: [==========] 30 tests from 1 test suite ran. (743 ms total)
+50: [==========] 30 tests from 1 test suite ran. (700 ms total)
 50: [  PASSED  ] 30 tests.
-50/85 Test #50: Pdb2gmx1Test ..............................   Passed    0.76 sec
+50/85 Test #50: Pdb2gmx1Test ..............................   Passed    0.71 sec
 test 51
       Start 51: Pdb2gmx2Test
 
@@ -120196,7 +120626,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (53 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -120415,7 +120845,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (35 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -120630,7 +121060,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -120847,7 +121277,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -121066,7 +121496,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -121285,7 +121715,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -121507,7 +121937,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -121945,7 +122375,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -122167,7 +122597,7 @@
 51: The Gromos43a1 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -122602,7 +123032,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -122817,7 +123247,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -123034,7 +123464,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -123253,7 +123683,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -123694,7 +124124,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -123912,7 +124342,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -124132,7 +124562,7 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 51: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 51: All occupancies are one
@@ -124354,8 +124784,8 @@
 51: The Gromos43a1 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
-51: [----------] 20 tests from G43a1/Pdb2gmxTest (506 ms total)
+51: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms)
+51: [----------] 20 tests from G43a1/Pdb2gmxTest (545 ms total)
 51: 
 51: [----------] 20 tests from G53a6/Pdb2gmxTest
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
@@ -124583,7 +125013,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -124812,7 +125242,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -125037,7 +125467,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -125264,7 +125694,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -125493,7 +125923,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -125722,7 +126152,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -125954,7 +126384,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -126182,7 +126612,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -126412,7 +126842,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -126644,7 +127074,7 @@
 51: The Gromos53a6 force field and the spc water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -127099,7 +127529,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -127324,7 +127754,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -127551,7 +127981,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -127780,7 +128210,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -128009,7 +128439,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -128241,7 +128671,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -128469,7 +128899,7 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms)
 51: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 51: All occupancies are one
@@ -128931,13 +129361,13 @@
 51: The Gromos53a6 force field and the spce water model are used.
 51: 
 51: 		--------- ETON ESAELP ------------
-51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms)
-51: [----------] 20 tests from G53a6/Pdb2gmxTest (505 ms total)
+51: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms)
+51: [----------] 20 tests from G53a6/Pdb2gmxTest (531 ms total)
 51: 
 51: [----------] Global test environment tear-down
-51: [==========] 40 tests from 2 test suites ran. (1012 ms total)
+51: [==========] 40 tests from 2 test suites ran. (1076 ms total)
 51: [  PASSED  ] 40 tests.
-51/85 Test #51: Pdb2gmx2Test ..............................   Passed    1.03 sec
+51/85 Test #51: Pdb2gmx2Test ..............................   Passed    1.10 sec
 test 52
       Start 52: Pdb2gmx3Test
 
@@ -129037,7 +129467,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (53 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -129131,7 +129561,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (33 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -129221,7 +129651,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -129407,7 +129837,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -129501,7 +129931,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -129598,7 +130028,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -129691,7 +130121,7 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms)
 52: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -129883,8 +130313,8 @@
 52: The Amber99sb-ildn force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms)
-52: [----------] 10 tests from Amber/Pdb2gmxTest (349 ms total)
+52: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms)
+52: [----------] 10 tests from Amber/Pdb2gmxTest (301 ms total)
 52: 
 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest
 52: [ RUN      ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full
@@ -130461,7 +130891,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -130548,7 +130978,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (9 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -130853,7 +131283,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -131059,7 +131489,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms)
+52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms)
 52: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -131150,7 +131580,7 @@
 52: 
 52: 		--------- ETON ESAELP ------------
 52: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms)
-52: [----------] 12 tests from Charmm/Pdb2gmxTest (297 ms total)
+52: [----------] 12 tests from Charmm/Pdb2gmxTest (293 ms total)
 52: 
 52: [----------] 8 tests from ChainSep/Pdb2gmxTest
 52: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file
@@ -132949,7 +133379,7 @@
 52: 
 52: 		--------- ETON ESAELP ------------
 52: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms)
-52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (50 ms total)
+52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (51 ms total)
 52: 
 52: [----------] 4 tests from Cyclic/Pdb2gmxTest
 52: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file
@@ -133206,7 +133636,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (185 ms)
+52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (177 ms)
 52: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -133473,7 +133903,7 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (293 ms)
+52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (279 ms)
 52: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -133560,13 +133990,13 @@
 52: The Charmm27 force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (47 ms)
-52: [----------] 4 tests from Cyclic/Pdb2gmxTest (573 ms total)
+52: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (45 ms)
+52: [----------] 4 tests from Cyclic/Pdb2gmxTest (549 ms total)
 52: 
 52: [----------] Global test environment tear-down
-52: [==========] 39 tests from 6 test suites ran. (1434 ms total)
+52: [==========] 39 tests from 6 test suites ran. (1358 ms total)
 52: [  PASSED  ] 39 tests.
-52/85 Test #52: Pdb2gmx3Test ..............................   Passed    1.46 sec
+52/85 Test #52: Pdb2gmx3Test ..............................   Passed    1.37 sec
 test 53
       Start 53: CorrelationsTest
 
@@ -133591,35 +134021,35 @@
 53: [ RUN      ] AutocorrTest.EacP1
 53: [       OK ] AutocorrTest.EacP1 (15 ms)
 53: [ RUN      ] AutocorrTest.EacP2
-53: [       OK ] AutocorrTest.EacP2 (28 ms)
+53: [       OK ] AutocorrTest.EacP2 (29 ms)
 53: [ RUN      ] AutocorrTest.EacP3
 53: [       OK ] AutocorrTest.EacP3 (4 ms)
 53: [ RUN      ] AutocorrTest.EacP4
-53: [       OK ] AutocorrTest.EacP4 (15 ms)
-53: [----------] 10 tests from AutocorrTest (121 ms total)
+53: [       OK ] AutocorrTest.EacP4 (14 ms)
+53: [----------] 10 tests from AutocorrTest (119 ms total)
 53: 
 53: [----------] 10 tests from ExpfitTest
 53: [ RUN      ] ExpfitTest.EffnEXP1
 53: [       OK ] ExpfitTest.EffnEXP1 (0 ms)
 53: [ RUN      ] ExpfitTest.EffnEXP2
-53: [       OK ] ExpfitTest.EffnEXP2 (1 ms)
+53: [       OK ] ExpfitTest.EffnEXP2 (0 ms)
 53: [ RUN      ] ExpfitTest.EffnEXPEXP
 53: [       OK ] ExpfitTest.EffnEXPEXP (1 ms)
 53: [ RUN      ] ExpfitTest.EffnEXP5
 53: [       OK ] ExpfitTest.EffnEXP5 (5 ms)
 53: [ RUN      ] ExpfitTest.EffnEXP7
-53: [       OK ] ExpfitTest.EffnEXP7 (3 ms)
+53: [       OK ] ExpfitTest.EffnEXP7 (4 ms)
 53: [ RUN      ] ExpfitTest.EffnEXP9
-53: [       OK ] ExpfitTest.EffnEXP9 (14 ms)
+53: [       OK ] ExpfitTest.EffnEXP9 (16 ms)
 53: [ RUN      ] ExpfitTest.EffnERF
-53: [       OK ] ExpfitTest.EffnERF (1 ms)
+53: [       OK ] ExpfitTest.EffnERF (2 ms)
 53: [ RUN      ] ExpfitTest.EffnERREST
-53: [       OK ] ExpfitTest.EffnERREST (2 ms)
+53: [       OK ] ExpfitTest.EffnERREST (3 ms)
 53: [ RUN      ] ExpfitTest.EffnVAC
-53: [       OK ] ExpfitTest.EffnVAC (6 ms)
+53: [       OK ] ExpfitTest.EffnVAC (7 ms)
 53: [ RUN      ] ExpfitTest.EffnPRES
-53: [       OK ] ExpfitTest.EffnPRES (10 ms)
-53: [----------] 10 tests from ExpfitTest (48 ms total)
+53: [       OK ] ExpfitTest.EffnPRES (12 ms)
+53: [----------] 10 tests from ExpfitTest (55 ms total)
 53: 
 53: [----------] 1 test from ManyAutocorrelationTest
 53: [ RUN      ] ManyAutocorrelationTest.Empty
@@ -133627,7 +134057,7 @@
 53: [----------] 1 test from ManyAutocorrelationTest (0 ms total)
 53: 
 53: [----------] Global test environment tear-down
-53: [==========] 21 tests from 3 test suites ran. (177 ms total)
+53: [==========] 21 tests from 3 test suites ran. (182 ms total)
 53: [  PASSED  ] 21 tests.
 53/85 Test #53: CorrelationsTest ..........................   Passed    0.20 sec
 test 54
@@ -133714,7 +134144,7 @@
 54: [ RUN      ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly
 54: [       OK ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly (0 ms)
 54: [ RUN      ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames
-54: [       OK ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames (1 ms)
+54: [       OK ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms)
 54: [ RUN      ] AnalysisDataCommonTest/3.FullStorageWorks
 54: [       OK ] AnalysisDataCommonTest/3.FullStorageWorks (0 ms)
 54: [ RUN      ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData
@@ -133775,23 +134205,23 @@
 54: 
 54: [----------] 2 tests from SimpleHistogramModuleTest
 54: [ RUN      ] SimpleHistogramModuleTest.ComputesCorrectly
-54: [       OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms)
+54: [       OK ] SimpleHistogramModuleTest.ComputesCorrectly (1 ms)
 54: [ RUN      ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll
-54: [       OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms)
-54: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total)
+54: [       OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms)
+54: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total)
 54: 
 54: [----------] 3 tests from WeightedHistogramModuleTest
 54: [ RUN      ] WeightedHistogramModuleTest.ComputesCorrectly
-54: [       OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms)
+54: [       OK ] WeightedHistogramModuleTest.ComputesCorrectly (1 ms)
 54: [ RUN      ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll
 54: [       OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (1 ms)
 54: [ RUN      ] WeightedHistogramModuleTest.HandlesMultipleDataSets
-54: [       OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms)
+54: [       OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms)
 54: [----------] 3 tests from WeightedHistogramModuleTest (3 ms total)
 54: 
 54: [----------] 3 tests from BinAverageModuleTest
 54: [ RUN      ] BinAverageModuleTest.ComputesCorrectly
-54: [       OK ] BinAverageModuleTest.ComputesCorrectly (0 ms)
+54: [       OK ] BinAverageModuleTest.ComputesCorrectly (1 ms)
 54: [ RUN      ] BinAverageModuleTest.ComputesCorrectlyWithAll
 54: [       OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms)
 54: [ RUN      ] BinAverageModuleTest.HandlesMultipleDataSets
@@ -133802,7 +134232,7 @@
 54: [ RUN      ] AbstractAverageHistogramTest.ClonesCorrectly
 54: [       OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms)
 54: [ RUN      ] AbstractAverageHistogramTest.ComputesCumulativeHistogram
-54: [       OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms)
+54: [       OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (1 ms)
 54: [ RUN      ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth
 54: [       OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms)
 54: [ RUN      ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins
@@ -133819,7 +134249,7 @@
 54: [----------] 3 tests from LifetimeModuleTest (1 ms total)
 54: 
 54: [----------] Global test environment tear-down
-54: [==========] 69 tests from 14 test suites ran. (34 ms total)
+54: [==========] 69 tests from 14 test suites ran. (36 ms total)
 54: [  PASSED  ] 69 tests.
 54/85 Test #54: AnalysisDataUnitTests .....................   Passed    0.06 sec
 test 55
@@ -133906,7 +134336,7 @@
 55: [       OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (4 ms)
 55: [ RUN      ] TrajectoryFrameWriterTest.TNGOutputWorks
 55: [       OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms)
-55: [----------] 5 tests from TrajectoryFrameWriterTest (13 ms total)
+55: [----------] 5 tests from TrajectoryFrameWriterTest (12 ms total)
 55: 
 55: [----------] 5 tests from OutputAdapterContainer
 55: [ RUN      ] OutputAdapterContainer.MakeEmpty
@@ -134004,7 +134434,7 @@
 55:          using another file format for your input.
 55: 
 55: [       OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (2 ms)
-55: [----------] 5 tests from SetAtomsTest (12 ms total)
+55: [----------] 5 tests from SetAtomsTest (11 ms total)
 55: 
 55: [----------] 2 tests from SetBothTimeTest
 55: [ RUN      ] SetBothTimeTest.StartTimeZeroWorks
@@ -134073,7 +134503,7 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (2 ms)
+55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms)
 55: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4
 55: 
 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -134085,7 +134515,7 @@
 55:          be removed in a future GROMACS version. Please, consider
 55:          using another file format for your input.
 55: 
-55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms)
+55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (2 ms)
 55: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5
 55: 
 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -134098,7 +134528,7 @@
 55:          using another file format for your input.
 55: 
 55: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (2 ms)
-55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (12 ms total)
+55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (13 ms total)
 55: 
 55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles
 55: [ RUN      ] ModuleSupported/SetAtomsSupportedFiles.Works/0
@@ -134452,7 +134882,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesDihedrals (3 ms)
+56: [       OK ] AngleModuleTest.ComputesDihedrals (2 ms)
 56: [ RUN      ] AngleModuleTest.ComputesVectorPairAngles
 56: Analyzed topology coordinates
 56: 
@@ -134465,7 +134895,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms)
+56: [       OK ] AngleModuleTest.ComputesVectorPairAngles (3 ms)
 56: [ RUN      ] AngleModuleTest.ComputesVectorPlanePairAngles
 56: Analyzed topology coordinates
 56: 
@@ -134478,7 +134908,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesVectorPlanePairAngles (3 ms)
+56: [       OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms)
 56: [ RUN      ] AngleModuleTest.ComputesPlaneZAxisAngles
 56: Analyzed topology coordinates
 56: 
@@ -134491,7 +134921,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesPlaneZAxisAngles (3 ms)
+56: [       OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms)
 56: [ RUN      ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles
 56: Analyzed topology coordinates
 56: 
@@ -134532,7 +134962,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.ComputesMultipleAngles (2 ms)
+56: [       OK ] AngleModuleTest.ComputesMultipleAngles (3 ms)
 56: [ RUN      ] AngleModuleTest.HandlesDynamicSelections
 56: Analyzed topology coordinates
 56: 
@@ -134571,8 +135001,8 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms)
-56: [----------] 11 tests from AngleModuleTest (33 ms total)
+56: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (3 ms)
+56: [----------] 11 tests from AngleModuleTest (34 ms total)
 56: 
 56: [----------] 5 tests from ClustsizeTest
 56: [ RUN      ] ClustsizeTest.NoMolDefaultCutoff
@@ -134583,7 +135013,7 @@
 56: Total number of atoms in clusters =  24
 56: cmid: 2, cmax: 4, max_size: 6
 56:  16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6
-56:  16% 33% 50% 66% 83%100%[       OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms)
+56:  16% 33% 50% 66% 83%100%[       OK ] ClustsizeTest.NoMolDefaultCutoff (2 ms)
 56: [ RUN      ] ClustsizeTest.NoMolShortCutoff
 56: Reading frames from pdb file
Reading frame       0 time    0.000   Group     0 (            SOL) has    24 elements
 56: There is one group in the index
@@ -134624,7 +135054,7 @@
 56: 
 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest
 56: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp
-56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms)
+56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (1 ms)
 56: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory
 56: Reading frames from gro file 'Test system', 8 atoms.
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
@@ -134639,7 +135069,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms)
+56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms)
 56: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset
 56: Reading frames from gro file 'Test system', 8 atoms.
 56: 
Reading frame       0 time    0.000   
@@ -134652,7 +135082,7 @@
 56:          be removed in a future GROMACS version. Please, consider
 56:          using another file format for your input.
 56: 
-56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms)
+56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms)
 56: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory
 56: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms)
 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total)
@@ -134663,13 +135093,13 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 56: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 56: Analyzed 1 frames, last time 0.000
-56: [       OK ] ConvertTrjModuleTest.WritesNormalOutput (8 ms)
+56: [       OK ] ConvertTrjModuleTest.WritesNormalOutput (9 ms)
 56: [ RUN      ] ConvertTrjModuleTest.WritesAtomSubset
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 56: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 56: Analyzed 1 frames, last time 0.000
-56: [       OK ] ConvertTrjModuleTest.WritesAtomSubset (7 ms)
+56: [       OK ] ConvertTrjModuleTest.WritesAtomSubset (8 ms)
 56: [ RUN      ] ConvertTrjModuleTest.WorksWithAtomAdding
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
@@ -134684,7 +135114,7 @@
 56: 
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
 56: Analyzed 2 frames, last time 0.000
 56: [       OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms)
-56: [----------] 4 tests from ConvertTrjModuleTest (18 ms total)
+56: [----------] 4 tests from ConvertTrjModuleTest (20 ms total)
 56: 
 56: [----------] 6 tests from DistanceModuleTest
 56: [ RUN      ] DistanceModuleTest.ComputesDistances
@@ -134724,7 +135154,7 @@
 56:   Number of samples:  4
 56:   Average distance:   1.81066  nm
 56:   Standard deviation: 0.79289  nm
-56: [       OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms)
+56: [       OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms)
 56: [ RUN      ] DistanceModuleTest.HandlesDynamicSelections
 56: Analyzed topology coordinates
 56: 
@@ -134741,7 +135171,7 @@
 56:   Number of samples:  3
 56:   Average distance:   1.72076  nm
 56:   Standard deviation: 1.24839  nm
-56: [       OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms)
+56: [       OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms)
 56: [ RUN      ] DistanceModuleTest.HandlesSelectionFromGroup
 56: Analyzed topology coordinates
 56: 
@@ -134801,7 +135231,7 @@
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.002   
Reading frame       2 time    0.004   
Reading frame       3 time    0.006   
Reading frame       4 time    0.008   
Reading frame       5 time    0.010   
Reading frame       6 time    0.012   
Reading frame       7 time    0.014   
Reading frame       8 time    0.016   
Reading frame       9 time    0.018   
Reading frame      10 time    0.020   
Reading frame      11 time    0.022   
Reading frame      12 time    0.024   
Reading frame      13 time    0.026   
Reading frame      14 time    0.028   
Reading frame      15 time    0.030   
Reading frame      16 time    0.032   
Reading frame      17 time    0.034   
Reading frame      18 time    0.036   
Reading frame      19 time    0.038   
Reading frame      20 time    0.040   
 56: Analyzed 26 frames, last time 0.050
 56: There are 8 clusters containing 26 structures, highest framenr is 25
-56: [       OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms)
+56: [       OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms)
 56: [ RUN      ] ExtractClusterModuleTest.WorksWithAtomSubset
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.002   
Reading frame       2 time    0.004   
Reading frame       3 time    0.006   
Reading frame       4 time    0.008   
Reading frame       5 time    0.010   
Reading frame       6 time    0.012   
Reading frame       7 time    0.014   
Reading frame       8 time    0.016   
Reading frame       9 time    0.018   
Reading frame      10 time    0.020   
Reading frame      11 time    0.022   
Reading frame      12 time    0.024   
Reading frame      13 time    0.026   
Reading frame      14 time    0.028   
Reading frame      15 time    0.030   
Reading frame      16 time    0.032   
Reading frame      17 time    0.034   
Reading frame      18 time    0.036   
Reading frame      19 time    0.038   
Reading frame      20 time    0.040   
 56: Analyzed 26 frames, last time 0.050
@@ -134873,7 +135303,7 @@
 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3
 56: Molecular van der Waals volume assuming homogeneity:  0.1256 +/- 0.0000 nm^3
 56: Fractional free volume 0.194 +/- 0.000
-56: [       OK ] FreeVolumeModuleTest.ComputesFreeVolume (42 ms)
+56: [       OK ] FreeVolumeModuleTest.ComputesFreeVolume (46 ms)
 56: [ RUN      ] FreeVolumeModuleTest.ComputesFreeVolumeSelection
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
@@ -134927,8 +135357,8 @@
 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3
 56: Molecular van der Waals volume assuming homogeneity:  0.1247 +/- 0.0000 nm^3
 56: Fractional free volume 0.200 +/- 0.000
-56: [       OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (40 ms)
-56: [----------] 2 tests from FreeVolumeModuleTest (83 ms total)
+56: [       OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (42 ms)
+56: [----------] 2 tests from FreeVolumeModuleTest (89 ms total)
 56: 
 56: [----------] 12 tests from MsdModuleTest
 56: [ RUN      ] MsdModuleTest.threeDimensionalDiffusion
@@ -135036,7 +135466,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -348274951
+56: Setting the LD random seed to -1611268708
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -135063,7 +135493,7 @@
 56: Note that mdrun will redetermine rlist based on the actual pair-list setup
 56: 
 56: This run will generate roughly 0 Mb of data
-56: [       OK ] MsdModuleTest.multipleGroupsWork (15 ms)
+56: [       OK ] MsdModuleTest.multipleGroupsWork (14 ms)
 56: [ RUN      ] MsdModuleTest.trestartLessThanDt
 56: 
 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]:
@@ -135101,7 +135531,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -53480197
+56: Setting the LD random seed to 1307299324
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -135166,7 +135596,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to 475723719
+56: Setting the LD random seed to -304553
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -135231,7 +135661,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -1445243561
+56: Setting the LD random seed to 1892505825
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -135296,7 +135726,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to 1031773167
+56: Setting the LD random seed to -536962053
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -135361,7 +135791,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -537134293
+56: Setting the LD random seed to 2022423359
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -135429,7 +135859,7 @@
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 56: Analyzed 21 frames, last time 40.000
-56: Setting the LD random seed to -234890530
+56: Setting the LD random seed to 1869340653
 56: 
 56: Generated 2145 of the 2145 non-bonded parameter combinations
 56: 
@@ -135456,8 +135886,8 @@
 56: Note that mdrun will redetermine rlist based on the actual pair-list setup
 56: 
 56: This run will generate roughly 0 Mb of data
-56: [       OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (14 ms)
-56: [----------] 12 tests from MsdModuleTest (105 ms total)
+56: [       OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (13 ms)
+56: [----------] 12 tests from MsdModuleTest (104 ms total)
 56: 
 56: [----------] 9 tests from PairDistanceModuleTest
 56: [ RUN      ] PairDistanceModuleTest.ComputesAllDistances
@@ -135637,7 +136067,7 @@
 56:          using another file format for your input.
 56: 
 56: [       OK ] RdfModuleTest.CalculatesXY (12 ms)
-56: [----------] 5 tests from RdfModuleTest (47 ms total)
+56: [----------] 5 tests from RdfModuleTest (48 ms total)
 56: 
 56: [----------] 5 tests from SasaModuleTest
 56: [ RUN      ] SasaModuleTest.BasicTest
@@ -135725,7 +136155,7 @@
 56: -------- -------- --- Thank You --- -------- --------
 56: 
 56: Analyzed topology coordinates
-56: [       OK ] SasaModuleTest.HandlesSelectedResidues (3 ms)
+56: [       OK ] SasaModuleTest.HandlesSelectedResidues (2 ms)
 56: [ RUN      ] SasaModuleTest.WritesConnollySurfaceWithSolute
 56: 
 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
@@ -135855,7 +136285,7 @@
 56: 
 56: Analyzed topology coordinates
 56: [       OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms)
-56: [----------] 5 tests from SasaModuleTest (19 ms total)
+56: [----------] 5 tests from SasaModuleTest (18 ms total)
 56: 
 56: [----------] 8 tests from SelectModuleTest
 56: [ RUN      ] SelectModuleTest.BasicTest
@@ -136057,7 +136487,7 @@
 56: There were 4 NOTEs
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-56: Setting the LD random seed to -276973605
+56: Setting the LD random seed to 1855576553
 56: 
 56: Generated 330891 of the 330891 non-bonded parameter combinations
 56: 
@@ -136069,8 +136499,8 @@
 56: Analysing Protein...
 56: 
 56: This run will generate roughly 0 Mb of data
-56: [       OK ] TopologyInformation.WorksWithTprFromPdbFile (241 ms)
-56: [----------] 4 tests from TopologyInformation (243 ms total)
+56: [       OK ] TopologyInformation.WorksWithTprFromPdbFile (229 ms)
+56: [----------] 4 tests from TopologyInformation (231 ms total)
 56: 
 56: [----------] 4 tests from TrajectoryModuleTest
 56: [ RUN      ] TrajectoryModuleTest.BasicTest
@@ -136228,7 +136658,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (5 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (4 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/3
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -136753,7 +137183,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/24
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 56: 
Last frame          0 time    0.000   
@@ -137880,7 +138310,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (17 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (18 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/71
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -138114,7 +138544,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (17 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/81
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -138839,7 +139269,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/110
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -138939,7 +139369,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/114
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -138989,7 +139419,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (7 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (6 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/116
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139039,7 +139469,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (7 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/118
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139164,7 +139594,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (39 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (37 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/123
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139214,7 +139644,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (47 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (40 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/125
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139239,7 +139669,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (41 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (40 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/126
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139264,7 +139694,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (40 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (39 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/127
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139314,7 +139744,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/129
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139339,7 +139769,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/130
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139389,7 +139819,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (9 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (8 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/132
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139639,7 +140069,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/142
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139664,7 +140094,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/143
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139814,7 +140244,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (11 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (10 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/149
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -139839,7 +140269,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (10 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (9 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/150
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140089,8 +140519,8 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (15 ms)
-56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2140 ms total)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (16 ms)
+56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2122 ms total)
 56: 
 56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/0
@@ -140722,7 +141152,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (5 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (4 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140872,7 +141302,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -140897,7 +141327,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -141231,7 +141661,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (8 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (7 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 56: 
Last frame          0 time    0.000   
@@ -142540,7 +142970,7 @@
 56: Biopolymers 22 (1983) pp. 2577-2637
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (16 ms)
+56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (15 ms)
 56: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77
 56: WARNING: all CONECT records are ignored
 56: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -142616,7 +143046,7 @@
 56: -------- -------- --- Thank You --- -------- --------
 56: 
 56: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (15 ms)
-56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1068 ms total)
+56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1063 ms total)
 56: 
 56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB
 56: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0
@@ -142954,7 +143384,7 @@
 56: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 56: Analyzed 2 frames, last time 10.000
 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms)
-56: [       OK ] HBondTests/HbondModuleTest.Works/4 (36 ms)
+56: [       OK ] HBondTests/HbondModuleTest.Works/4 (37 ms)
 56: [ RUN      ] HBondTests/HbondModuleTest.Works/5
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
@@ -143017,7 +143447,7 @@
 56: Acta Cryst. A 24 (1968) pp. 321
 56: -------- -------- --- Thank You --- -------- --------
 56: 
-56: [       OK ] MoleculeTests/ScatteringModule.DirectMode/1 (155 ms)
+56: [       OK ] MoleculeTests/ScatteringModule.DirectMode/1 (161 ms)
 56: [ RUN      ] MoleculeTests/ScatteringModule.MCMode/0
 56: Reading frames from pdb file
Reading frame       0 time    0.000    '', 156 atoms
 56: 
Last frame          0 time    0.000   
@@ -143071,12 +143501,12 @@
 56: -------- -------- --- Thank You --- -------- --------
 56: 
 56: [       OK ] MoleculeTests/ScatteringModule.MCMode/1 (37 ms)
-56: [----------] 4 tests from MoleculeTests/ScatteringModule (205 ms total)
+56: [----------] 4 tests from MoleculeTests/ScatteringModule (211 ms total)
 56: 
 56: [----------] Global test environment tear-down
-56: [==========] 386 tests from 24 test suites ran. (4839 ms total)
+56: [==========] 386 tests from 24 test suites ran. (4817 ms total)
 56: [  PASSED  ] 386 tests.
-56/85 Test #56: TrajectoryAnalysisUnitTests ...............   Passed    4.87 sec
+56/85 Test #56: TrajectoryAnalysisUnitTests ...............   Passed    4.85 sec
 test 57
       Start 57: EnergyAnalysisUnitTests
 
@@ -143101,7 +143531,7 @@
 57: 
 57: 
 57: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg
-57: [       OK ] DhdlTest.ExtractDhdl (11 ms)
+57: [       OK ] DhdlTest.ExtractDhdl (10 ms)
 57: [----------] 1 test from DhdlTest (11 ms total)
 57: 
 57: [----------] 1 test from OriresTest
@@ -143174,7 +143604,7 @@
 57: Coul. recip.                302.771        2.8    17.5152    12.5403  (kJ/mol)
 57: Kinetic En.                 6132.38       0.42    119.428  -0.266996  (kJ/mol)
 57: Pres. DC                    -268.49          3    8.52175    13.2804  (bar)
-57: [       OK ] EnergyTest.ExtractEnergyByNumber (3 ms)
+57: [       OK ] EnergyTest.ExtractEnergyByNumber (2 ms)
 57: [ RUN      ] EnergyTest.ExtractEnergyMixed
 57: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file
 57: 
@@ -143231,7 +143661,7 @@
 57: Energy                      Average   Err.Est.       RMSD  Tot-Drift
 57: -------------------------------------------------------------------------------
 57: 1/Viscosity                 57767.2         --    10666.2     -25998  (m s/kg)
-57: [       OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms)
+57: [       OK ] EnergyTest.ExtractEnergyWithNumberInName (1 ms)
 57: [ RUN      ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber
 57: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file
 57: 
@@ -143259,8 +143689,8 @@
 57: -------------------------------------------------------------------------------
 57: LJ (SR)                    -14.1095         --   0.384124   0.932214  (kJ/mol)
 57: 1/Viscosity                 57767.2         --    10666.2     -25998  (m s/kg)
-57: [       OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (1 ms)
-57: [----------] 5 tests from EnergyTest (13 ms total)
+57: [       OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms)
+57: [----------] 5 tests from EnergyTest (12 ms total)
 57: 
 57: [----------] 2 tests from ViscosityTest
 57: [ RUN      ] ViscosityTest.EinsteinViscosity
@@ -143286,7 +143716,7 @@
 57: Pressure                    5.34371        4.1    605.307   -4.88771  (bar)
 57: 
 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps
-57: [       OK ] ViscosityTest.EinsteinViscosity (34 ms)
+57: [       OK ] ViscosityTest.EinsteinViscosity (15 ms)
 57: [ RUN      ] ViscosityTest.EinsteinViscosityIntegral
 57: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file
 57: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.200         
Reading energy frame      2 time    0.400         
Reading energy frame      3 time    0.600         
Reading energy frame      4 time    0.800         
Reading energy frame      5 time    1.000         
Reading energy frame      6 time    1.200         
Reading energy frame      7 time    1.400         
Reading energy frame      8 time    1.600         
Reading energy frame      9 time    1.800         
Reading energy frame     10 time    2.000         
Reading energy frame     11 time    2.200         
Reading energy frame     12 time    2.400         
Reading energy frame     13 time    2.600         
Reading energy frame     14 time    2.800         
Reading energy frame     15 time    3.000         
Reading energy frame     16 time    3.200         
Reading energy frame     17 time    3.400         
Reading energy frame     18 time    3.600         
Reading energy frame     19 time    3.800         
Reading energy frame     20 time    4.000         
Reading energy frame     30 time    6.000         
Reading energy frame     40 time    8.000         
Reading energy frame     50 time   10.000         
Last energy frame read 50 time   10.000         
@@ -143310,13 +143740,13 @@
 57: Pressure                    5.34371        4.1    605.307   -4.88771  (bar)
 57: 
 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps
-57: [       OK ] ViscosityTest.EinsteinViscosityIntegral (19 ms)
-57: [----------] 2 tests from ViscosityTest (54 ms total)
+57: [       OK ] ViscosityTest.EinsteinViscosityIntegral (14 ms)
+57: [----------] 2 tests from ViscosityTest (29 ms total)
 57: 
 57: [----------] Global test environment tear-down
-57: [==========] 11 tests from 5 test suites ran. (94 ms total)
+57: [==========] 11 tests from 5 test suites ran. (69 ms total)
 57: [  PASSED  ] 11 tests.
-57/85 Test #57: EnergyAnalysisUnitTests ...................   Passed    0.12 sec
+57/85 Test #57: EnergyAnalysisUnitTests ...................   Passed    0.09 sec
 test 58
       Start 58: ToolUnitTests
 
@@ -143356,7 +143786,7 @@
 58: 
 58: 
 58: There were 4 NOTEs
-58: Setting the LD random seed to -81314115
+58: Setting the LD random seed to 938928636
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -143384,7 +143814,7 @@
 58:    comm-mode                      = Linear
 58:    nstcomm                        = 100
 58:    bd-fric                        = 0
-58:    ld-seed                        = -81314115
+58:    ld-seed                        = 938928636
 58:    emtol                          = 10
 58:    emstep                         = 0.01
 58:    niter                          = 20
@@ -146285,12 +146715,12 @@
 58: Compressed X:     156  (total 156 atoms)
 58: Or. Res. Fit:     156  (total 156 atoms)
 58: QMMM        :     156  (total 156 atoms)
-58: [       OK ] DumpTest.WorksWithTpr (3 ms)
+58: [       OK ] DumpTest.WorksWithTpr (5 ms)
 58: [ RUN      ] DumpTest.WorksWithTprAndMdpWriting
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 58: [       OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms)
-58: [----------] 2 tests from DumpTest (4 ms total)
+58: [----------] 2 tests from DumpTest (6 ms total)
 58: 
 58: [----------] 3 tests from HelpwritingTest
 58: [ RUN      ] HelpwritingTest.ConvertTprWritesHelp
@@ -146465,7 +146895,7 @@
 58: 
 58: 
 58: There were 4 NOTEs
-58: Setting the LD random seed to -109314090
+58: Setting the LD random seed to -1277165633
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -146536,7 +146966,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-58: Setting the LD random seed to -146805027
+58: Setting the LD random seed to -1247871049
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -146584,7 +147014,7 @@
 58:   Run end step                                  200000     
 58:   Run end time                                     200 ps  
 58: 
-58: [       OK ] ConvertTprTest.ExtendRuntimeExtensionTest (229 ms)
+58: [       OK ] ConvertTprTest.ExtendRuntimeExtensionTest (219 ms)
 58: [ RUN      ] ConvertTprTest.UntilRuntimeExtensionTest
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]:
@@ -146619,7 +147049,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-58: Setting the LD random seed to 2146429851
+58: Setting the LD random seed to 2064750559
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -146649,7 +147079,7 @@
 58:   Run end step                                  100000     
 58:   Run end time                                     100 ps  
 58: 
-58: [       OK ] ConvertTprTest.UntilRuntimeExtensionTest (230 ms)
+58: [       OK ] ConvertTprTest.UntilRuntimeExtensionTest (217 ms)
 58: [ RUN      ] ConvertTprTest.nstepRuntimeExtensionTest
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]:
@@ -146685,7 +147115,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 58: Setting nsteps to 102
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-58: Setting the LD random seed to -101777990
+58: Setting the LD random seed to -1217544601
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -146714,7 +147144,7 @@
 58:   Run end step                                     102     
 58:   Run end time                                   0.102 ps  
 58: 
-58: [       OK ] ConvertTprTest.nstepRuntimeExtensionTest (225 ms)
+58: [       OK ] ConvertTprTest.nstepRuntimeExtensionTest (219 ms)
 58: [ RUN      ] ConvertTprTest.generateVelocitiesTest
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]:
@@ -146749,7 +147179,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
-58: Setting the LD random seed to -1242827393
+58: Setting the LD random seed to -109052417
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -146761,8 +147191,8 @@
 58: Analysing Protein...
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] ConvertTprTest.generateVelocitiesTest (226 ms)
-58: [----------] 4 tests from ConvertTprTest (911 ms total)
+58: [       OK ] ConvertTprTest.generateVelocitiesTest (214 ms)
+58: [----------] 4 tests from ConvertTprTest (871 ms total)
 58: 
 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats
 58: [ RUN      ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr
@@ -147319,9 +147749,9 @@
 58: [----------] 30 tests from Works/TrjconvDumpTest (8 ms total)
 58: 
 58: [----------] Global test environment tear-down
-58: [==========] 60 tests from 7 test suites ran. (1418 ms total)
+58: [==========] 60 tests from 7 test suites ran. (1379 ms total)
 58: [  PASSED  ] 60 tests.
-58/85 Test #58: ToolUnitTests .............................   Passed    1.44 sec
+58/85 Test #58: ToolUnitTests .............................   Passed    1.40 sec
 test 59
       Start 59: FileIOTests
 
@@ -148279,7 +148709,7 @@
 60: [       OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms)
 60: [ RUN      ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative
 60: [       OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms)
-60: [----------] 15 tests from IndexBlockTest (1 ms total)
+60: [----------] 15 tests from IndexBlockTest (2 ms total)
 60: 
 60: [----------] 11 tests from IndexMapTest
 60: [ RUN      ] IndexMapTest.InitializesAtomBlock
@@ -148304,7 +148734,7 @@
 60: [       OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms)
 60: [ RUN      ] IndexMapTest.HandlesMultipleRequests
 60: [       OK ] IndexMapTest.HandlesMultipleRequests (0 ms)
-60: [----------] 11 tests from IndexMapTest (1 ms total)
+60: [----------] 11 tests from IndexMapTest (3 ms total)
 60: 
 60: [----------] 3 tests from IndexGroupsAndNamesTest
 60: [ RUN      ] IndexGroupsAndNamesTest.containsNames
@@ -148317,23 +148747,23 @@
 60: 
 60: [----------] 15 tests from NeighborhoodSearchTest
 60: [ RUN      ] NeighborhoodSearchTest.SimpleSearch
-60: [       OK ] NeighborhoodSearchTest.SimpleSearch (8 ms)
+60: [       OK ] NeighborhoodSearchTest.SimpleSearch (24 ms)
 60: [ RUN      ] NeighborhoodSearchTest.SimpleSearchXY
-60: [       OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms)
+60: [       OK ] NeighborhoodSearchTest.SimpleSearchXY (20 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchBox
-60: [       OK ] NeighborhoodSearchTest.GridSearchBox (1 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearchBox (2 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchTriclinic
-60: [       OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearchTriclinic (8 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearch2DPBC
-60: [       OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchNoPBC
-60: [       OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchXYBox
-60: [       OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms)
 60: [ RUN      ] NeighborhoodSearchTest.SimpleSelfPairsSearch
 60: [       OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSelfPairsSearch
-60: [       OK ] NeighborhoodSearchTest.GridSelfPairsSearch (21 ms)
+60: [       OK ] NeighborhoodSearchTest.GridSelfPairsSearch (30 ms)
 60: [ RUN      ] NeighborhoodSearchTest.HandlesConcurrentSearches
 60: [       OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms)
 60: [ RUN      ] NeighborhoodSearchTest.HandlesNoPBC
@@ -148346,7 +148776,7 @@
 60: [       OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms)
 60: [ RUN      ] NeighborhoodSearchTest.GridSearchExclusions
 60: [       OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms)
-60: [----------] 15 tests from NeighborhoodSearchTest (52 ms total)
+60: [----------] 15 tests from NeighborhoodSearchTest (98 ms total)
 60: 
 60: [----------] 13 tests from PositionCalculationTest
 60: [ RUN      ] PositionCalculationTest.ComputesAtomPositions
@@ -148375,7 +148805,7 @@
 60: [       OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms)
 60: [ RUN      ] PositionCalculationTest.HandlesOverlappingStaticCalculations
 60: [       OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms)
-60: [----------] 13 tests from PositionCalculationTest (1 ms total)
+60: [----------] 13 tests from PositionCalculationTest (2 ms total)
 60: 
 60: [----------] 33 tests from SelectionCollectionTest
 60: [ RUN      ] SelectionCollectionTest.HandlesNoSelections
@@ -148613,12 +149043,12 @@
 60: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation
 60: [       OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation
-60: [       OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms)
+60: [       OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent
 60: [       OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms)
 60: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation
 60: [       OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms)
-60: [----------] 70 tests from SelectionCollectionDataTest (32 ms total)
+60: [----------] 70 tests from SelectionCollectionDataTest (31 ms total)
 60: 
 60: [----------] 17 tests from SelectionOptionTest
 60: [ RUN      ] SelectionOptionTest.ParsesSimpleSelection
@@ -148679,9 +149109,9 @@
 60: [----------] 9 tests from SelectionFileOptionTest (1 ms total)
 60: 
 60: [----------] Global test environment tear-down
-60: [==========] 201 tests from 11 test suites ran. (103 ms total)
+60: [==========] 201 tests from 11 test suites ran. (154 ms total)
 60: [  PASSED  ] 201 tests.
-60/85 Test #60: SelectionUnitTests ........................   Passed    0.12 sec
+60/85 Test #60: SelectionUnitTests ........................   Passed    0.18 sec
 test 61
       Start 61: MdrunOutputTests
 
@@ -148692,8 +149122,8 @@
 61: [----------] Global test environment set-up.
 61: [----------] 1 test from MdrunTest
 61: [ RUN      ] MdrunTest.WritesHelp
-61: [       OK ] MdrunTest.WritesHelp (12 ms)
-61: [----------] 1 test from MdrunTest (12 ms total)
+61: [       OK ] MdrunTest.WritesHelp (16 ms)
+61: [----------] 1 test from MdrunTest (16 ms total)
 61: 
 61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput
 61: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0
@@ -148725,7 +149155,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc2'
 61: 1 steps,      0.0 ps.
-61: Setting the LD random seed to -51405107
+61: Setting the LD random seed to -201433237
 61: 
 61: Generated 3 of the 3 non-bonded parameter combinations
 61: 
@@ -148746,9 +149176,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.004        0.002      195.9
+61:        Time:        0.005        0.003      195.4
 61:                  (ns/day)    (hour/ns)
-61: Performance:       81.445        0.295
+61: Performance:       64.482        0.372
 61: 
Reading frame       0 time    0.000   
 61: # Atoms  6
 61: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -148763,7 +149193,7 @@
 61: Forces           0
 61: Box              2    0.001
 61: Checking file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc
-61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (8 ms)
+61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (11 ms)
 61: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1
 61: Generating 1-4 interactions: fudge = 0.5
 61: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -148793,7 +149223,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc2'
 61: 1 steps,      0.0 ps.
-61: Setting the LD random seed to -1333789737
+61: Setting the LD random seed to -131225
 61: 
 61: Generated 3 of the 3 non-bonded parameter combinations
 61: 
@@ -148814,9 +149244,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.001        0.001      181.0
+61:        Time:        0.001        0.001      185.9
 61:                  (ns/day)    (hour/ns)
-61: Performance:      306.589        0.078
+61: Performance:      249.750        0.096
 61: 
Reading frame       0 time    0.000   
 61: # Atoms  6
 61: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -148831,7 +149261,7 @@
 61: Forces           0
 61: Box              2    0.001
 61: Checking file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc
-61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (5 ms)
+61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (7 ms)
 61: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2
 61: Generating 1-4 interactions: fudge = 0.5
 61: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -148861,7 +149291,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc2'
 61: 1 steps,      0.0 ps.
-61: Setting the LD random seed to -3609601
+61: Setting the LD random seed to -17830065
 61: 
 61: Generated 3 of the 3 non-bonded parameter combinations
 61: 
@@ -148882,9 +149312,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.001        0.001      187.0
+61:        Time:        0.001        0.001      186.1
 61:                  (ns/day)    (hour/ns)
-61: Performance:      330.044        0.073
+61: Performance:      268.734        0.089
 61: 
Reading frame       0 time    0.000   
 61: # Atoms  3
 61: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -148899,8 +149329,8 @@
 61: Forces           0
 61: Box              2    0.001
 61: Checking file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc
-61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (5 ms)
-61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (19 ms total)
+61: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (6 ms)
+61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (26 ms total)
 61: 
 61: [----------] 2 tests from Argon12/OutputFiles
 61: [ RUN      ] Argon12/OutputFiles.FilesArePresent/0
@@ -148951,9 +149381,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.002        0.001      191.5
+61:        Time:        0.002        0.001      192.1
 61:                  (ns/day)    (hour/ns)
-61: Performance:     1862.332        0.013
+61: Performance:     1585.330        0.015
 61: [       OK ] Argon12/OutputFiles.FilesArePresent/0 (5 ms)
 61: [ RUN      ] Argon12/OutputFiles.FilesArePresent/1
 61: 
@@ -149003,11 +149433,11 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.002        0.001      196.0
+61:        Time:        0.002        0.001      196.3
 61:                  (ns/day)    (hour/ns)
-61: Performance:     1275.749        0.019
+61: Performance:     1183.591        0.020
 61: [       OK ] Argon12/OutputFiles.FilesArePresent/1 (6 ms)
-61: [----------] 2 tests from Argon12/OutputFiles (11 ms total)
+61: [----------] 2 tests from Argon12/OutputFiles (12 ms total)
 61: 
 61: [----------] 3 tests from MdrunCanWrite/Trajectories
 61: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0
@@ -149033,7 +149463,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 6 steps,      0.0 ps.
-61: Setting the LD random seed to -1090587139
+61: Setting the LD random seed to -78774786
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -149054,10 +149484,10 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.005        0.003      196.8
+61:        Time:        0.006        0.003      197.1
 61:                  (ns/day)    (hour/ns)
-61: Performance:      219.876        0.109
-61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (8 ms)
+61: Performance:      189.760        0.126
+61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (9 ms)
 61: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1
 61: Number of degrees of freedom in T-Coupling group System is 12.00
 61: 
@@ -149081,7 +149511,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 6 steps,      0.0 ps.
-61: Setting the LD random seed to -67175489
+61: Setting the LD random seed to -1075844161
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -149102,10 +149532,10 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.005        0.003      196.6
+61:        Time:        0.005        0.002      196.5
 61:                  (ns/day)    (hour/ns)
-61: Performance:      234.360        0.102
-61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (9 ms)
+61: Performance:      263.254        0.091
+61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (7 ms)
 61: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2
 61: Number of degrees of freedom in T-Coupling group System is 12.00
 61: 
@@ -149129,7 +149559,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 6 steps,      0.0 ps.
-61: Setting the LD random seed to -417341697
+61: Setting the LD random seed to 1198740181
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -149150,11 +149580,11 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.003        0.001      195.0
+61:        Time:        0.003        0.002      195.0
 61:                  (ns/day)    (hour/ns)
-61: Performance:      419.430        0.057
+61: Performance:      392.437        0.061
 61: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (6 ms)
-61: [----------] 3 tests from MdrunCanWrite/Trajectories (24 ms total)
+61: [----------] 3 tests from MdrunCanWrite/Trajectories (23 ms total)
 61: 
 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories
 61: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0
@@ -149180,7 +149610,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 2 steps,      0.0 ps.
-61: Setting the LD random seed to -1664761985
+61: Setting the LD random seed to -813769797
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -149201,9 +149631,9 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.001        0.001      191.0
+61:        Time:        0.001        0.001      190.5
 61:                  (ns/day)    (hour/ns)
-61: Performance:      376.442        0.064
+61: Performance:      337.943        0.071
 61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms)
 61: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1
 61: 
@@ -149236,7 +149666,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 2 steps,      0.0 ps.
-61: Setting the LD random seed to -1453949705
+61: Setting the LD random seed to 2147373907
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -149257,10 +149687,10 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.001        0.001      190.8
+61:        Time:        0.002        0.001      190.5
 61:                  (ns/day)    (hour/ns)
-61: Performance:      374.239        0.064
-61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms)
+61: Performance:      324.817        0.074
+61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (6 ms)
 61: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2
 61: Number of degrees of freedom in T-Coupling group System is 12.00
 61: 
@@ -149284,7 +149714,7 @@
 61:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 61: starting mdrun 'spc-and-methanol'
 61: 2 steps,      0.0 ps.
-61: Setting the LD random seed to -805339521
+61: Setting the LD random seed to 536598390
 61: 
 61: Generated 8 of the 10 non-bonded parameter combinations
 61: 
@@ -149305,16 +149735,16 @@
 61: Writing final coordinates.
 61: 
 61:                Core t (s)   Wall t (s)        (%)
-61:        Time:        0.001        0.001      190.8
+61:        Time:        0.001        0.001      190.4
 61:                  (ns/day)    (hour/ns)
-61: Performance:      378.803        0.063
+61: Performance:      337.943        0.071
 61: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms)
-61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (16 ms total)
+61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (18 ms total)
 61: 
 61: [----------] Global test environment tear-down
-61: [==========] 12 tests from 5 test suites ran. (116 ms total)
+61: [==========] 12 tests from 5 test suites ran. (138 ms total)
 61: [  PASSED  ] 12 tests.
-61/85 Test #61: MdrunOutputTests ..........................   Passed    0.13 sec
+61/85 Test #61: MdrunOutputTests ..........................   Passed    0.16 sec
 test 62
       Start 62: MdrunModulesTests
 
@@ -149351,7 +149781,7 @@
 62: Maximum force     =  4.50998690851897e+03 on atom 3
 62: Norm of force     =  1.68168494163492e+03
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -1073763394
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -97652809
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -149386,7 +149816,7 @@
 62: Maximum force     =  7.39548334240075e+03 on atom 2
 62: Norm of force     =  2.78250777177324e+03
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to 2143272053
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to 2143247871
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -149427,7 +149857,7 @@
 62: Maximum force     =  7.47247842297763e+03 on atom 2
 62: Norm of force     =  2.77579925913607e+03
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         Setting the LD random seed to -1091076173
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         Setting the LD random seed to -93
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -149466,7 +149896,7 @@
 62: Maximum force     =  4.50998690851897e+03 on atom 3
 62: Norm of force     =  1.68168494163492e+03
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -33561759
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to 1341771707
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -149501,7 +149931,7 @@
 62: Maximum force     =  6.78276506555709e+03 on atom 2
 62: Norm of force     =  1.96088641457984e+03
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -8553057
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -352340165
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -149512,7 +149942,7 @@
 62: [ RUN      ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch
 62: 
 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out.
-62: Setting the LD random seed to -36208641
+62: Setting the LD random seed to 2028289513
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -149544,7 +149974,7 @@
 62:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 62: starting mdrun 'Argon'
 62: 2 steps,      0.0 ps.
-62: Setting the LD random seed to -1112682498
+62: Setting the LD random seed to -893650945
 62: 
 62: Generated 1 of the 1 non-bonded parameter combinations
 62: 
@@ -149563,9 +149993,9 @@
 62: Writing final coordinates.
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.005        0.003      194.9
+62:        Time:        0.005        0.002      194.6
 62:                  (ns/day)    (hour/ns)
-62: Performance:       95.752        0.251
+62: Performance:      104.264        0.230
 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 62: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps
 62: Can not increase nstlist because an NVE ensemble is used
@@ -149584,12 +150014,12 @@
 62: Writing final coordinates.
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.002        0.001      187.4
+62:        Time:        0.002        0.001      188.3
 62:                  (ns/day)    (hour/ns)
-62: Performance:      360.155        0.067
+62: Performance:      376.781        0.064
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Last energy frame read 1 time    0.002         [       OK ] DensityFittingTest.CheckpointWorks (16 ms)
-62: [----------] 9 tests from DensityFittingTest (91 ms total)
+62: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Last energy frame read 1 time    0.002         [       OK ] DensityFittingTest.CheckpointWorks (15 ms)
+62: [----------] 9 tests from DensityFittingTest (90 ms total)
 62: 
 62: [----------] 4 tests from MimicTest
 62: [ RUN      ] MimicTest.OneQuantumMol
@@ -149629,15 +150059,15 @@
 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 62: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 62: 
-62: NOTE: 17 % of the run time was spent in pair search,
+62: NOTE: 14 % of the run time was spent in pair search,
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
 62:        Time:        0.001        0.000      184.5
 62:                  (ns/day)    (hour/ns)
-62: Performance:      305.555        0.079
+62: Performance:      289.679        0.083
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1159301185
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -805309449
 62: 
 62: Generated 10 of the 10 non-bonded parameter combinations
 62: 
@@ -149688,11 +150118,11 @@
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.000        0.000      184.6
+62:        Time:        0.000        0.000      184.9
 62:                  (ns/day)    (hour/ns)
-62: Performance:      331.857        0.072
+62: Performance:      325.303        0.074
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -140771849
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -270532897
 62: 
 62: Generated 10 of the 10 non-bonded parameter combinations
 62: 
@@ -149739,15 +150169,15 @@
 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 62: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 62: 
-62: NOTE: 16 % of the run time was spent in pair search,
+62: NOTE: 15 % of the run time was spent in pair search,
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.000        0.000      183.4
+62:        Time:        0.000        0.000      183.8
 62:                  (ns/day)    (hour/ns)
-62: Performance:      353.549        0.068
+62: Performance:      363.478        0.066
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 2079911919
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 1987701703
 62: 
 62: Generated 10 of the 10 non-bonded parameter combinations
 62: 
@@ -149798,11 +150228,11 @@
 62:       you might want to increase nstlist (this has no effect on accuracy)
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.001        0.000      190.7
+62:        Time:        0.001        0.000      191.1
 62:                  (ns/day)    (hour/ns)
-62: Performance:      210.813        0.114
+62: Performance:      224.389        0.107
 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file
-62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1350665733
+62: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1159774338
 62: 
 62: Generated 2211 of the 2211 non-bonded parameter combinations
 62: 
@@ -149819,8 +150249,8 @@
 62: Note that mdrun will redetermine rlist based on the actual pair-list setup
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] MimicTest.BondCuts (17 ms)
-62: [----------] 4 tests from MimicTest (38 ms total)
+62: [       OK ] MimicTest.BondCuts (16 ms)
+62: [----------] 4 tests from MimicTest (37 ms total)
 62: 
 62: [----------] 2 tests from WithIntegrator/ImdTest
 62: [ RUN      ] WithIntegrator/ImdTest.ImdCanRun/0
@@ -149858,11 +150288,11 @@
 62: IMD: Pulling from IMD remote is enabled (-imdpull).
 62: IMD: Setting port for connection requests to 0.
 62: IMD: Setting up incoming socket.
-62: IMD: Listening for IMD connection on port 58923.
+62: IMD: Listening for IMD connection on port 32961.
 62: IMD: -imdwait not set, starting simulation.
 62: starting mdrun 'Glycine'
 62: 2 steps,      0.0 ps.
-62: Setting the LD random seed to 1329511519
+62: Setting the LD random seed to -33556561
 62: 
 62: Generated 20503 of the 20503 non-bonded parameter combinations
 62: 
@@ -149883,9 +150313,9 @@
 62: Writing final coordinates.
 62: 
 62:                Core t (s)   Wall t (s)        (%)
-62:        Time:        0.001        0.001      188.2
+62:        Time:        0.001        0.001      187.8
 62:                  (ns/day)    (hour/ns)
-62: Performance:      912.816        0.026
+62: Performance:      879.582        0.027
 62: [       OK ] WithIntegrator/ImdTest.ImdCanRun/0 (65 ms)
 62: [ RUN      ] WithIntegrator/ImdTest.ImdCanRun/1
 62: 
@@ -149919,7 +150349,7 @@
 62: IMD: Pulling from IMD remote is enabled (-imdpull).
 62: IMD: Setting port for connection requests to 0.
 62: IMD: Setting up incoming socket.
-62: IMD: Listening for IMD connection on port 55553.
+62: IMD: Listening for IMD connection on port 54637.
 62: IMD: -imdwait not set, starting simulation.
 62: 
 62: Steepest Descents:
@@ -149935,7 +150365,7 @@
 62: Potential Energy  =  1.19770464690297e+03
 62: Maximum force     =  1.77948604657896e+04 on atom 9
 62: Norm of force     =  7.87328617833980e+03
-62: Setting the LD random seed to -755105921
+62: Setting the LD random seed to -369958915
 62: 
 62: Generated 20503 of the 20503 non-bonded parameter combinations
 62: 
@@ -149944,8 +150374,8 @@
 62: Excluding 3 bonded neighbours molecule type 'Glycine'
 62: 
 62: This run will generate roughly 0 Mb of data
-62: [       OK ] WithIntegrator/ImdTest.ImdCanRun/1 (57 ms)
-62: [----------] 2 tests from WithIntegrator/ImdTest (122 ms total)
+62: [       OK ] WithIntegrator/ImdTest.ImdCanRun/1 (58 ms)
+62: [----------] 2 tests from WithIntegrator/ImdTest (123 ms total)
 62: 
 62: [----------] Global test environment tear-down
 62: [==========] 15 tests from 3 test suites ran. (290 ms total)
@@ -149981,7 +150411,7 @@
 63: 
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to -1290015753
+63: Setting the LD random seed to -293603907
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -150026,7 +150456,7 @@
 63: 
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to -1304176706
+63: Setting the LD random seed to 934131615
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -150043,7 +150473,7 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.SimulatedAnnealingWorks (6 ms)
+63: [       OK ] GromppTest.SimulatedAnnealingWorks (5 ms)
 63: [ RUN      ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]:
@@ -150077,7 +150507,7 @@
 63: 
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to 1056555007
+63: Setting the LD random seed to -286294561
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -150094,9 +150524,9 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (5 ms)
+63: [       OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (6 ms)
 63: [ RUN      ] GromppTest.DeathTestHandlesNoMaxwarnError
-63: Setting the LD random seed to 1995304951
+63: Setting the LD random seed to 2129620415
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -150137,7 +150567,7 @@
 63: There were 2 NOTEs
 63: 
 63: There was 1 WARNING
-63: Setting the LD random seed to -4260721
+63: Setting the LD random seed to 2141175783
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -150154,7 +150584,7 @@
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
 63: 
 63: This run will generate roughly 0 Mb of data
-63: [       OK ] GromppTest.HandlesMaxwarn (8 ms)
+63: [       OK ] GromppTest.HandlesMaxwarn (6 ms)
 63: [ RUN      ] GromppTest.MaxwarnShouldBePositive
 63: [       OK ] GromppTest.MaxwarnShouldBePositive (1 ms)
 63: [ RUN      ] GromppTest.ValidTransformationCoord
@@ -150185,7 +150615,7 @@
 63:        2         3         2       0.613 nm          0.000 nm
 63: 
 63: There were 3 NOTEs
-63: Setting the LD random seed to 1894462395
+63: Setting the LD random seed to 2146910187
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -150228,7 +150658,7 @@
 63:        1         3         5
 63:        2         3         2       0.613 nm          0.000 nm
 63:        1         3         5
-63:        2         3         2 Setting the LD random seed to -1386479673
+63:        2         3         2 Setting the LD random seed to -1109395587
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -150243,17 +150673,17 @@
 63: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm
 63: 
 63: Note that mdrun will redetermine rlist based on the actual pair-list setup
-63: [       OK ] GromppTest.InvalidTransformationCoord (9 ms)
+63: [       OK ] GromppTest.InvalidTransformationCoord (7 ms)
 63: [ RUN      ] GromppTest.RejectCRescaleAndAnisotropic
-63: Setting the LD random seed to -33822835
+63: Setting the LD random seed to -218136785
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
 63: Excluding 2 bonded neighbours molecule type 'Methanol'
 63: 
 63: Excluding 2 bonded neighbours molecule type 'SOL'
-63: [       OK ] GromppTest.RejectCRescaleAndAnisotropic (9 ms)
-63: [----------] 9 tests from GromppTest (64 ms total)
+63: [       OK ] GromppTest.RejectCRescaleAndAnisotropic (8 ms)
+63: [----------] 9 tests from GromppTest (58 ms total)
 63: 
 63: [----------] 6 tests from MdrunTerminationTest
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartAppendsByDefault
@@ -150280,7 +150710,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -306184449
+63: Setting the LD random seed to -151595245
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -150301,9 +150731,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      194.0
+63:        Time:        0.005        0.003      194.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      111.390        0.215
+63: Performance:       93.681        0.256
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
@@ -150340,9 +150770,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      187.3
+63:        Time:        0.002        0.001      187.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      303.000        0.079
+63: Performance:      288.679        0.083
 63: [       OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (17 ms)
 63: [ RUN      ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts
 63: Generating 1-4 interactions: fudge = 0.5
@@ -150369,8 +150799,8 @@
 63: starting mdrun 'spc2'
 63: 100 steps,      0.1 ps.
 63: 
-63: Step 7: Run time exceeded 0.000 hours, will terminate the run within 200 steps
-63: Setting the LD random seed to -1217069057
+63: Step 8: Run time exceeded 0.000 hours, will terminate the run within 200 steps
+63: Setting the LD random seed to -283254929
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -150390,13 +150820,13 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 29 % of the run time was spent in pair search,
+63: NOTE: 38 % of the run time was spent in pair search,
 63:       you might want to increase nstlist (this has no effect on accuracy)
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.007        0.004      196.7
+63:        Time:        0.007        0.004      196.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2468.549        0.010
+63: Performance:     2433.265        0.010
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Setting nsteps to 102
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
@@ -150433,10 +150863,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      186.3
+63:        Time:        0.001        0.001      186.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      357.737        0.067
-63: [       OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (14 ms)
+63: Performance:      357.150        0.067
+63: [       OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (15 ms)
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -150461,7 +150891,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -35914500
+63: Setting the LD random seed to -1075382449
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -150482,9 +150912,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      184.7
+63:        Time:        0.001        0.001      185.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      432.788        0.055
+63: Performance:      432.960        0.055
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
@@ -150521,9 +150951,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.0
+63:        Time:        0.001        0.001      190.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      437.139        0.055
+63: Performance:      435.562        0.055
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Setting nsteps to 6
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
@@ -150560,9 +150990,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.7
+63:        Time:        0.001        0.001      192.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      455.261        0.053
+63: Performance:      465.994        0.052
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Setting nsteps to 8
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
@@ -150599,9 +151029,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.8
+63:        Time:        0.001        0.001      192.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      307.978        0.078
+63: Performance:      473.091        0.051
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179
 63: 
@@ -150616,11 +151046,14 @@
 63: starting mdrun 'spc2'
 63: 8 steps,      0.0 ps (continuing from step 8,      0.0 ps).
 63: 
+63: NOTE: 22 % of the run time was spent in pair search,
+63:       you might want to increase nstlist (this has no effect on accuracy)
+63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      184.6
+63:        Time:        0.000        0.000      167.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      251.135        0.096
-63: [       OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (20 ms)
+63: Performance:      632.440        0.038
+63: [       OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (21 ms)
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -150645,7 +151078,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -16778785
+63: Setting the LD random seed to -171020292
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -150666,9 +151099,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      185.9
+63:        Time:        0.001        0.001      185.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      503.550        0.048
+63: Performance:      497.558        0.048
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
@@ -150705,9 +151138,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      187.0
+63:        Time:        0.001        0.001      187.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      788.829        0.030
+63: Performance:      799.267        0.030
 63: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (8 ms)
 63: [ RUN      ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile
 63: Generating 1-4 interactions: fudge = 0.5
@@ -150733,7 +151166,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to 2055069439
+63: Setting the LD random seed to -1235238929
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -150754,9 +151187,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      186.3
+63:        Time:        0.001        0.001      186.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      515.732        0.047
+63: Performance:      511.847        0.047
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Setting nsteps to 4
 63: Input file:
@@ -150776,7 +151209,7 @@
 63:   Run end step                                       4     
 63:   Run end time                                   0.004 ps  
 63: 
-63: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (6 ms)
+63: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (5 ms)
 63: [ RUN      ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -150801,7 +151234,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -1050642
+63: Setting the LD random seed to -270041345
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -150822,9 +151255,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      186.3
+63:        Time:        0.001        0.000      185.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      520.423        0.046
+63: Performance:      546.588        0.044
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Setting nsteps to 4
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
@@ -150861,11 +151294,11 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      191.2
+63:        Time:        0.001        0.000      192.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      532.141        0.045
+63: Performance:      541.686        0.044
 63: [       OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (8 ms)
-63: [----------] 6 tests from MdrunTerminationTest (75 ms total)
+63: [----------] 6 tests from MdrunTerminationTest (77 ms total)
 63: 
 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks
 63: [ RUN      ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0
@@ -150926,9 +151359,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.0
+63:        Time:        0.001        0.001      191.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1570.779        0.015
+63: Performance:     2019.205        0.012
 63: trr version: GMX_trn_file (double precision)
 63: 
 63: 
@@ -150991,9 +151424,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      196.1
+63:        Time:        0.002        0.001      195.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1209.382        0.020
+63: Performance:     1521.510        0.016
 63: 
 63: 
 63: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (5 ms)
@@ -151078,13 +151511,10 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 32 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.3
+63:        Time:        0.001        0.001      192.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1398.863        0.017
+63: Performance:     2072.878        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -151101,9 +151531,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.3
+63:        Time:        0.001        0.001      186.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1352.754        0.018
+63: Performance:     1381.988        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -151120,9 +151550,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.8
+63:        Time:        0.001        0.001      191.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1294.756        0.019
+63: Performance:     1303.033        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
@@ -151206,9 +151636,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.9
+63:        Time:        0.002        0.001      194.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2001.492        0.012
+63: Performance:     1310.207        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -151225,9 +151655,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.5
+63:        Time:        0.001        0.001      190.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1292.703        0.019
+63: Performance:     1425.477        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -151244,9 +151674,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.5
+63:        Time:        0.001        0.001      191.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1286.077        0.019
+63: Performance:     1316.179        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file
@@ -151330,9 +151760,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.8
+63:        Time:        0.002        0.001      195.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1532.486        0.016
+63: Performance:     1609.351        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -151349,9 +151779,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.9
+63:        Time:        0.001        0.001      195.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      968.664        0.025
+63: Performance:     1015.092        0.024
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -151368,13 +151798,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.7
+63:        Time:        0.001        0.001      191.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      962.660        0.025
+63: Performance:     1022.732        0.023
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -151454,9 +151884,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.7
+63:        Time:        0.002        0.001      195.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1529.442        0.016
+63: Performance:     1626.345        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -151473,9 +151903,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      194.6
+63:        Time:        0.001        0.001      194.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1029.511        0.023
+63: Performance:     1055.840        0.023
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -151492,13 +151922,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.1
+63:        Time:        0.001        0.001      191.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      930.791        0.026
+63: Performance:     1001.686        0.024
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -151567,9 +151997,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.2
+63:        Time:        0.002        0.001      194.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1837.338        0.013
+63: Performance:     1603.904        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -151585,9 +152015,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.4
+63:        Time:        0.001        0.001      191.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1319.373        0.018
+63: Performance:     1396.186        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -151603,9 +152033,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.3
+63:        Time:        0.001        0.001      192.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      905.467        0.027
+63: Performance:     1259.749        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file
@@ -151680,9 +152110,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      193.2
+63:        Time:        0.001        0.001      193.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1985.367        0.012
+63: Performance:     2111.962        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735
 63: 
@@ -151700,9 +152130,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.4
+63:        Time:        0.001        0.001      191.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1264.144        0.019
+63: Performance:     1314.058        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735
 63: 
@@ -151720,13 +152150,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.6
+63:        Time:        0.001        0.001      191.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1241.054        0.019
+63: Performance:     1333.398        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (10 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -151795,9 +152225,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      193.1
+63:        Time:        0.001        0.001      193.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1958.231        0.012
+63: Performance:     2023.848        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -151813,9 +152243,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.4
+63:        Time:        0.001        0.001      191.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1275.515        0.019
+63: Performance:     1421.129        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -151831,9 +152261,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.3
+63:        Time:        0.001        0.001      191.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1240.111        0.019
+63: Performance:     1274.020        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file
@@ -151908,9 +152338,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.4
+63:        Time:        0.001        0.001      192.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1958.231        0.012
+63: Performance:     2125.809        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -151928,9 +152358,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.7
+63:        Time:        0.001        0.001      191.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1313.528        0.018
+63: Performance:     1377.319        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -151950,11 +152380,11 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.001        0.001      191.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1171.092        0.020
+63: Performance:     1342.730        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (10 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]:
@@ -152054,9 +152484,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.6
+63:        Time:        0.001        0.001      192.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1942.792        0.012
+63: Performance:     2099.010        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -152073,9 +152503,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.7
+63:        Time:        0.001        0.001      190.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1319.373        0.018
+63: Performance:     1442.499        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -152092,13 +152522,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.9
+63:        Time:        0.001        0.001      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1237.288        0.019
+63: Performance:     1335.582        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (10 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]:
@@ -152198,9 +152628,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.6
+63:        Time:        0.001        0.001      191.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1998.895        0.012
+63: Performance:     2023.183        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -152217,9 +152647,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.9
+63:        Time:        0.001        0.001      190.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1291.168        0.019
+63: Performance:     1399.781        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -152238,7 +152668,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.001        0.001      190.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1237.288        0.019
+63: Performance:     1314.058        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file
@@ -152342,9 +152772,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.5
+63:        Time:        0.002        0.001      195.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1505.154        0.016
+63: Performance:     1560.434        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -152361,9 +152791,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.5
+63:        Time:        0.002        0.001      195.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      947.282        0.025
+63: Performance:      747.534        0.032
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -152380,9 +152810,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.8
+63:        Time:        0.001        0.001      192.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      972.708        0.025
+63: Performance:     1007.877        0.024
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file
@@ -152486,9 +152916,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.4
+63:        Time:        0.002        0.001      195.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1464.019        0.016
+63: Performance:     1523.391        0.016
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -152505,9 +152935,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.4
+63:        Time:        0.001        0.001      194.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      790.090        0.030
+63: Performance:     1066.544        0.023
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -152524,9 +152954,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.0
+63:        Time:        0.001        0.001      192.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      953.374        0.025
+63: Performance:     1026.918        0.023
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file
@@ -152617,9 +153047,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.3
+63:        Time:        0.001        0.001      192.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1858.960        0.013
+63: Performance:     2079.174        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -152635,9 +153065,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.0
+63:        Time:        0.001        0.001      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1315.117        0.018
+63: Performance:     1405.815        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -152653,13 +153083,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.6
+63:        Time:        0.001        0.001      190.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1234.011        0.019
+63: Performance:     1296.815        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (10 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]:
@@ -152750,7 +153180,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.001        0.001      192.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1900.245        0.013
+63: Performance:     1984.727        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814
 63: 
@@ -152768,9 +153198,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.9
+63:        Time:        0.001        0.001      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1291.680        0.019
+63: Performance:     1358.389        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814
 63: 
@@ -152788,13 +153218,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.3
+63:        Time:        0.001        0.001      190.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1212.901        0.020
+63: Performance:     1285.063        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (13 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (12 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]:
@@ -152881,9 +153311,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.6
+63:        Time:        0.002        0.001      193.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1805.038        0.013
+63: Performance:     1847.254        0.013
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -152899,9 +153329,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.9
+63:        Time:        0.001        0.001      191.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1242.473        0.019
+63: Performance:     1294.242        0.019
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -152917,13 +153347,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.8
+63:        Time:        0.001        0.001      191.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1169.412        0.021
+63: Performance:     1224.283        0.020
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (10 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]:
@@ -153012,9 +153442,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      192.8
+63:        Time:        0.001        0.001      192.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1893.819        0.013
+63: Performance:     1963.849        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895
 63: 
@@ -153032,9 +153462,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.1
+63:        Time:        0.001        0.001      190.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1220.161        0.020
+63: Performance:     1335.582        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895
 63: 
@@ -153052,9 +153482,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.8
+63:        Time:        0.001        0.001      191.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1199.960        0.020
+63: Performance:     1268.569        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file
@@ -153204,9 +153634,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.3
+63:        Time:        0.004        0.002      195.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      735.505        0.033
+63: Performance:      733.317        0.033
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -153225,9 +153655,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      194.6
+63:        Time:        0.003        0.002      195.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      476.826        0.050
+63: Performance:      463.148        0.052
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -153246,13 +153676,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      192.8
+63:        Time:        0.003        0.001      193.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      559.241        0.043
+63: Performance:      582.201        0.041
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (31 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (29 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]:
@@ -153398,9 +153828,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.8
+63:        Time:        0.004        0.002      195.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      652.674        0.037
+63: Performance:      788.102        0.030
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -153419,9 +153849,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.1
+63:        Time:        0.002        0.001      193.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      614.796        0.039
+63: Performance:      623.612        0.038
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -153440,13 +153870,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.3
+63:        Time:        0.003        0.001      194.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      608.487        0.039
+63: Performance:      554.487        0.043
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (28 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (27 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]:
@@ -153594,7 +154024,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.004        0.002      195.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      666.947        0.036
+63: Performance:      708.929        0.034
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -153613,9 +154043,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.5
+63:        Time:        0.003        0.001      194.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      554.581        0.043
+63: Performance:      573.096        0.042
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -153634,13 +154064,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.1
+63:        Time:        0.003        0.001      194.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      561.648        0.043
+63: Performance:      563.200        0.043
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (28 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (27 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]:
@@ -153786,9 +154216,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.6
+63:        Time:        0.004        0.002      195.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      667.815        0.036
+63: Performance:      707.951        0.034
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -153807,9 +154237,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.9
+63:        Time:        0.003        0.001      194.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      556.663        0.043
+63: Performance:      570.789        0.042
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -153828,13 +154258,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.4
+63:        Time:        0.003        0.001      194.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      551.114        0.044
+63: Performance:      563.297        0.043
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (28 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (27 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]:
@@ -153967,9 +154397,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.8
+63:        Time:        0.004        0.002      196.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      711.467        0.034
+63: Performance:      740.278        0.032
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -153987,9 +154417,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.5
+63:        Time:        0.002        0.001      194.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      594.512        0.040
+63: Performance:      614.332        0.039
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -154007,13 +154437,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      194.1
+63:        Time:        0.003        0.001      194.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      544.671        0.044
+63: Performance:      564.272        0.043
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (49 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (48 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]:
@@ -154148,9 +154578,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.8
+63:        Time:        0.004        0.002      195.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      731.141        0.033
+63: Performance:      776.480        0.031
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847
 63: 
@@ -154170,9 +154600,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      194.0
+63:        Time:        0.003        0.001      194.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      602.752        0.040
+63: Performance:      563.395        0.043
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846
 63: 
@@ -154192,9 +154622,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      194.0
+63:        Time:        0.002        0.001      194.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      578.997        0.041
+63: Performance:      607.920        0.039
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file
@@ -154331,9 +154761,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.003      196.6
+63:        Time:        0.005        0.003      196.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      587.003        0.041
+63: Performance:      585.330        0.041
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -154351,9 +154781,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      194.9
+63:        Time:        0.003        0.002      195.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      478.786        0.050
+63: Performance:      497.862        0.048
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Update groups can not be used for this system because an incompatible virtual site type is used
 63: 
@@ -154371,13 +154801,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      195.0
+63:        Time:        0.003        0.002      194.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      467.933        0.051
+63: Performance:      482.112        0.050
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (46 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (45 ms)
 63: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]:
@@ -154512,9 +154942,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.003      196.7
+63:        Time:        0.005        0.003      196.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      579.657        0.041
+63: Performance:      572.280        0.042
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797
 63: 
@@ -154534,9 +154964,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      194.9
+63:        Time:        0.003        0.002      195.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      492.970        0.049
+63: Performance:      487.226        0.049
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797
 63: 
@@ -154556,14 +154986,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      195.0
+63:        Time:        0.003        0.002      195.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      476.408        0.050
+63: Performance:      483.041        0.050
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (64 ms)
-63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (576 ms total)
+63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (561 ms total)
 63: 
 63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -154677,9 +155107,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      194.7
+63:        Time:        0.004        0.002      193.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      767.388        0.031
+63: Performance:      671.820        0.036
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -154696,9 +155126,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      192.4
+63:        Time:        0.002        0.001      192.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      580.646        0.041
+63: Performance:      625.286        0.038
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -154715,13 +155145,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      192.8
+63:        Time:        0.002        0.001      193.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      583.555        0.041
+63: Performance:      617.941        0.039
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (28 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (27 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -154833,9 +155263,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      194.4
+63:        Time:        0.003        0.002      195.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      787.699        0.030
+63: Performance:      830.493        0.029
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -154852,9 +155282,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.7
+63:        Time:        0.002        0.001      192.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      600.975        0.040
+63: Performance:      639.759        0.038
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -154871,13 +155301,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      192.9
+63:        Time:        0.002        0.001      193.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      577.971        0.042
+63: Performance:      607.354        0.040
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (28 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (26 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -154989,9 +155419,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.003      197.3
+63:        Time:        0.004        0.002      197.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      575.541        0.042
+63: Performance:      650.126        0.037
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -155008,9 +155438,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      196.3
+63:        Time:        0.003        0.002      196.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      451.292        0.053
+63: Performance:      468.807        0.051
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -155027,13 +155457,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      191.7
+63:        Time:        0.003        0.002      192.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      444.951        0.054
+63: Performance:      463.741        0.052
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (31 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (28 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -155145,9 +155575,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      197.2
+63:        Time:        0.004        0.002      197.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      627.416        0.038
+63: Performance:      665.004        0.036
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -155164,9 +155594,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      196.8
+63:        Time:        0.003        0.002      196.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      378.759        0.063
+63: Performance:      490.745        0.049
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -155183,13 +155613,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      192.7
+63:        Time:        0.003        0.002      192.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      408.350        0.059
+63: Performance:      483.112        0.050
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (31 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (28 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -155290,7 +155720,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.004        0.002      195.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      754.975        0.032
+63: Performance:      784.289        0.031
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -155306,9 +155736,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.2
+63:        Time:        0.003        0.001      193.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      561.745        0.043
+63: Performance:      580.440        0.041
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -155324,13 +155754,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.0
+63:        Time:        0.003        0.001      193.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      565.642        0.042
+63: Performance:      583.138        0.041
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (50 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (49 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -155433,7 +155863,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.004        0.002      194.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      772.876        0.031
+63: Performance:      792.054        0.030
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809
 63: 
@@ -155451,9 +155881,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      192.9
+63:        Time:        0.003        0.001      192.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      582.305        0.041
+63: Performance:      582.201        0.041
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809
 63: 
@@ -155471,13 +155901,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      192.7
+63:        Time:        0.003        0.001      193.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      568.006        0.042
+63: Performance:      597.890        0.040
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (167 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (166 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -155576,9 +156006,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.3
+63:        Time:        0.004        0.002      195.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      699.273        0.034
+63: Performance:      708.033        0.034
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -155594,9 +156024,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.8
+63:        Time:        0.003        0.001      193.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      527.237        0.046
+63: Performance:      543.672        0.044
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -155612,13 +156042,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      193.4
+63:        Time:        0.003        0.001      193.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      499.310        0.048
+63: Performance:      525.200        0.046
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (43 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (42 ms)
 63: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -155719,9 +156149,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      195.4
+63:        Time:        0.004        0.002      195.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      703.666        0.034
+63: Performance:      742.509        0.032
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848
 63: 
@@ -155739,9 +156169,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.0
+63:        Time:        0.003        0.001      192.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      554.392        0.043
+63: Performance:      525.623        0.046
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848
 63: 
@@ -155759,14 +156189,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      193.3
+63:        Time:        0.003        0.001      193.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      523.262        0.046
+63: Performance:      559.049        0.043
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (46 ms)
-63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (426 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (44 ms)
+63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (414 ms total)
 63: 
 63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -155837,9 +156267,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.2
+63:        Time:        0.001        0.001      191.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1886.859        0.013
+63: Performance:     1925.787        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -155855,9 +156285,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.2
+63:        Time:        0.001        0.001      188.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1189.023        0.020
+63: Performance:     1383.160        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -155873,13 +156303,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.8
+63:        Time:        0.001        0.001      190.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1236.819        0.019
+63: Performance:     1317.774        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -155950,9 +156380,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.4
+63:        Time:        0.001        0.001      192.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1988.571        0.012
+63: Performance:     2128.012        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -155970,9 +156400,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.2
+63:        Time:        0.001        0.001      190.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1332.853        0.018
+63: Performance:     1338.871        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -155990,9 +156420,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      185.2
+63:        Time:        0.001        0.001      190.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1203.058        0.020
+63: Performance:     1362.360        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file
@@ -156075,9 +156505,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.9
+63:        Time:        0.002        0.001      192.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1807.686        0.013
+63: Performance:     1845.594        0.013
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -156095,7 +156525,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.001        0.001      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1341.625        0.018
+63: Performance:     1416.192        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -156111,9 +156541,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.6
+63:        Time:        0.001        0.001      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1222.448        0.020
+63: Performance:     1266.598        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file
@@ -156198,9 +156628,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.2
+63:        Time:        0.001        0.001      191.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     2026.511        0.012
+63: Performance:     2098.295        0.011
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -156218,9 +156648,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.7
+63:        Time:        0.001        0.001      190.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1348.281        0.018
+63: Performance:     1395.589        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -156238,9 +156668,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.1
+63:        Time:        0.001        0.001      190.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1303.553        0.018
+63: Performance:     1298.364        0.018
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file
@@ -156315,7 +156745,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.002        0.001      195.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1481.268        0.016
+63: Performance:     1563.999        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -156331,9 +156761,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.9
+63:        Time:        0.002        0.001      194.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      894.785        0.027
+63: Performance:      989.530        0.024
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -156349,13 +156779,13 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.9
+63:        Time:        0.002        0.001      191.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      932.387        0.026
+63: Performance:      982.377        0.024
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (10 ms)
 63: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -156426,9 +156856,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.1
+63:        Time:        0.002        0.001      194.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1472.065        0.016
+63: Performance:     1575.599        0.015
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -156446,9 +156876,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.8
+63:        Time:        0.001        0.001      194.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      988.630        0.024
+63: Performance:     1056.182        0.023
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -156466,9 +156896,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.3
+63:        Time:        0.001        0.001      190.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      937.749        0.026
+63: Performance:      998.925        0.024
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file
@@ -156541,9 +156971,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.4
+63:        Time:        0.002        0.001      196.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1329.720        0.018
+63: Performance:     1376.669        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -156559,9 +156989,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.4
+63:        Time:        0.002        0.001      195.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      909.507        0.026
+63: Performance:      962.944        0.025
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -156577,9 +157007,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.7
+63:        Time:        0.002        0.001      191.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      860.325        0.028
+63: Performance:      876.509        0.027
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file
@@ -156654,9 +157084,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.5
+63:        Time:        0.002        0.001      194.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1390.026        0.017
+63: Performance:     1420.801        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -156674,9 +157104,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.0
+63:        Time:        0.002        0.001      193.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:      893.804        0.027
+63: Performance:      959.827        0.025
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74
 63: 
@@ -156694,14 +157124,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      189.4
+63:        Time:        0.002        0.001      190.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      850.676        0.028
+63: Performance:      853.793        0.028
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms)
-63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (90 ms total)
+63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (87 ms total)
 63: 
 63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -156783,9 +157213,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      192.2
+63:        Time:        0.001        0.001      191.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1616.529        0.015
+63: Performance:     1984.727        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -156802,9 +157232,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      188.7
+63:        Time:        0.002        0.001      191.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1292.703        0.019
+63: Performance:      951.704        0.025
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -156823,11 +157253,11 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.001        0.001      189.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1161.913        0.021
+63: Performance:     1287.092        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms)
 63: [ RUN      ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -156907,9 +157337,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.0
+63:        Time:        0.002        0.001      195.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1485.554        0.016
+63: Performance:     1448.870        0.017
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -156926,9 +157356,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.9
+63:        Time:        0.002        0.001      194.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      932.121        0.026
+63: Performance:      970.971        0.025
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -156945,9 +157375,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      187.0
+63:        Time:        0.002        0.001      191.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      901.213        0.027
+63: Performance:      927.878        0.026
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file
@@ -157023,9 +157453,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.3
+63:        Time:        0.001        0.001      191.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1868.545        0.013
+63: Performance:     1940.344        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157041,9 +157471,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      188.9
+63:        Time:        0.001        0.001      189.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1274.020        0.019
+63: Performance:     1365.212        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157059,9 +157489,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.0
+63:        Time:        0.001        0.001      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1212.901        0.020
+63: Performance:     1235.413        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
@@ -157134,9 +157564,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.5
+63:        Time:        0.001        0.001      191.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1861.207        0.013
+63: Performance:     2005.402        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157152,9 +157582,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.2
+63:        Time:        0.001        0.001      189.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1313.000        0.018
+63: Performance:     1321.512        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157170,9 +157600,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      190.1
+63:        Time:        0.001        0.001      190.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1168.574        0.021
+63: Performance:     1254.420        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file
@@ -157255,9 +157685,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.4
+63:        Time:        0.001        0.001      191.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1953.883        0.012
+63: Performance:     1963.223        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157275,7 +157705,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.001        0.001      189.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1287.092        0.019
+63: Performance:     1326.888        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157293,7 +157723,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.001        0.001      189.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1256.352        0.019
+63: Performance:     1243.894        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file
@@ -157376,9 +157806,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.1
+63:        Time:        0.001        0.001      191.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1909.669        0.013
+63: Performance:     2030.519        0.012
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157394,9 +157824,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.0
+63:        Time:        0.001        0.001      188.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1252.974        0.019
+63: Performance:     1333.943        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157412,9 +157842,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      189.2
+63:        Time:        0.001        0.001      189.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1237.288        0.019
+63: Performance:     1296.300        0.019
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file
@@ -157487,9 +157917,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.0
+63:        Time:        0.002        0.001      195.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1461.241        0.016
+63: Performance:     1472.065        0.016
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157505,9 +157935,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.2
+63:        Time:        0.002        0.001      195.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      946.732        0.025
+63: Performance:      683.894        0.035
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157523,9 +157953,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.3
+63:        Time:        0.002        0.001      191.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      853.570        0.028
+63: Performance:      926.560        0.026
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file
@@ -157598,9 +158028,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.5
+63:        Time:        0.002        0.001      195.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1408.458        0.017
+63: Performance:     1472.769        0.016
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157616,9 +158046,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.3
+63:        Time:        0.002        0.001      194.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      955.888        0.025
+63: Performance:      936.672        0.026
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157634,9 +158064,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.8
+63:        Time:        0.002        0.001      191.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      877.925        0.027
+63: Performance:      940.453        0.026
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file
@@ -157711,9 +158141,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      195.6
+63:        Time:        0.002        0.001      195.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1277.336        0.019
+63: Performance:     1303.553        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157729,9 +158159,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.7
+63:        Time:        0.002        0.001      194.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      893.559        0.027
+63: Performance:      902.960        0.027
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157747,14 +158177,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.3
+63:        Time:        0.002        0.001      191.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:      803.521        0.030
+63: Performance:      872.056        0.028
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms)
-63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (78 ms total)
+63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (76 ms total)
 63: 
 63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -157825,9 +158255,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      196.1
+63:        Time:        0.003        0.001      196.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:      901.858        0.027
+63: Performance:     1036.090        0.023
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157843,9 +158273,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.5
+63:        Time:        0.002        0.001      195.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      740.071        0.032
+63: Performance:      772.316        0.031
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -157861,14 +158291,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      191.1
+63:        Time:        0.002        0.001      191.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      687.933        0.035
+63: Performance:      733.414        0.033
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms)
-63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (13 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms)
+63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (12 ms total)
 63: 
 63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -157970,7 +158400,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.002        0.001      191.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1662.778        0.014
+63: Performance:     1727.592        0.014
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -157987,9 +158417,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      188.7
+63:        Time:        0.001        0.001      188.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1143.981        0.021
+63: Performance:     1166.485        0.021
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -158008,7 +158438,7 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.001        0.001      189.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1069.341        0.022
+63: Performance:     1101.483        0.022
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
@@ -158110,9 +158540,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      194.6
+63:        Time:        0.002        0.001      194.4
 63:                  (ns/day)    (hour/ns)
-63: Performance:     1301.351        0.018
+63: Performance:     1312.440        0.018
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -158129,9 +158559,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      193.3
+63:        Time:        0.002        0.001      193.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      858.287        0.028
+63: Performance:      856.709        0.028
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Can not increase nstlist because an NVE ensemble is used
 63: Using 1 MPI thread
@@ -158148,18 +158578,18 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.002        0.001      190.3
+63:        Time:        0.002        0.001      190.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      832.863        0.029
+63: Performance:      858.965        0.028
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms)
 63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (25 ms total)
 63: 
 63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0
-63: Setting the AWH bias MC random seed to -33575233
+63: Setting the AWH bias MC random seed to -805339726
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -158190,7 +158620,7 @@
 63:        3         1         0     158.667 deg          0.000 deg
 63: 
 63: There were 3 NOTEs
-63: Setting the AWH bias MC random seed to -1145062705
+63: Setting the AWH bias MC random seed to -69215619
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -158270,9 +158700,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      192.8
+63:        Time:        0.004        0.002      192.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:      765.957        0.031
+63: Performance:      770.267        0.031
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -158288,9 +158718,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      190.6
+63:        Time:        0.003        0.001      190.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:      557.997        0.043
+63: Performance:      574.408        0.042
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -158306,15 +158736,15 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      190.9
+63:        Time:        0.003        0.001      189.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      522.675        0.046
+63: Performance:      531.967        0.045
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (35 ms)
 63: [ RUN      ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1
-63: Setting the AWH bias MC random seed to -155256323
+63: Setting the AWH bias MC random seed to -1144560739
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -158345,7 +158775,7 @@
 63:        3         1         0     158.667 deg          0.000 deg
 63: 
 63: There were 3 NOTEs
-63: Setting the AWH bias MC random seed to 2145049563
+63: Setting the AWH bias MC random seed to 1610457515
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
 63:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -158425,9 +158855,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.004        0.002      193.0
+63:        Time:        0.004        0.002      192.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      756.737        0.032
+63: Performance:      751.842        0.032
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -158443,9 +158873,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.001      191.2
+63:        Time:        0.003        0.001      191.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:      530.842        0.045
+63: Performance:      539.625        0.044
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -158461,14 +158891,14 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.003        0.002      191.0
+63:        Time:        0.003        0.001      190.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:      514.025        0.047
+63: Performance:      523.934        0.046
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms)
-63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (69 ms total)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (35 ms)
+63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (70 ms total)
 63: 
 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact
 63: [ RUN      ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -158561,9 +158991,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.007        0.004      198.0
+63:        Time:        0.007        0.004      197.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      396.231        0.061
+63: Performance:      399.675        0.060
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -158579,9 +159009,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.005        0.002      196.8
+63:        Time:        0.005        0.003      196.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      317.204        0.076
+63: Performance:      299.687        0.080
 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 63: Using 1 MPI thread
 63: Using 2 OpenMP threads 
@@ -158599,11 +159029,11 @@
 63:                Core t (s)   Wall t (s)        (%)
 63:        Time:        0.005        0.003      191.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:      302.691        0.079
+63: Performance:      308.824        0.078
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file
-63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (47 ms)
+63: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (48 ms)
 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (48 ms total)
 63: 
 63: [----------] 3 tests from Checking/InitialConstraintsTest
@@ -158635,7 +159065,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to -136973129
+63: Setting the LD random seed to 1592782143
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -158660,9 +159090,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      184.6
+63:        Time:        0.001        0.000      184.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      359.155        0.067
+63: Performance:      382.871        0.063
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/0 (4 ms)
 63: [ RUN      ] Checking/InitialConstraintsTest.Works/1
@@ -158693,7 +159123,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to -550633475
+63: Setting the LD random seed to -537199970
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -158718,9 +159148,9 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.001      191.9
+63:        Time:        0.001        0.001      191.7
 63:                  (ns/day)    (hour/ns)
-63: Performance:      270.338        0.089
+63: Performance:      277.373        0.087
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/1 (4 ms)
 63: [ RUN      ] Checking/InitialConstraintsTest.Works/2
@@ -158757,7 +159187,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to 2069404527
+63: Setting the LD random seed to -168826113
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -158782,17 +159212,17 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.001        0.000      185.2
+63:        Time:        0.001        0.001      186.5
 63:                  (ns/day)    (hour/ns)
-63: Performance:      367.347        0.065
+63: Performance:      326.035        0.074
 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file
 63: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/2 (4 ms)
 63: [----------] 3 tests from Checking/InitialConstraintsTest (13 ms total)
 63: 
 63: [----------] Global test environment tear-down
-63: [==========] 76 tests from 13 test suites ran. (1628 ms total)
+63: [==========] 76 tests from 13 test suites ran. (1588 ms total)
 63: [  PASSED  ] 76 tests.
-63/85 Test #63: MdrunIOTests ..............................   Passed    1.65 sec
+63/85 Test #63: MdrunIOTests ..............................   Passed    1.61 sec
 test 64
       Start 64: MdrunTestsOneRank
 
@@ -158843,7 +159273,7 @@
 64: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules
 64: starting mdrun 'Channel_coco in octane membrane'
 64: 2 steps,      0.0 ps.
-64: Setting the LD random seed to -638599233
+64: Setting the LD random seed to 1806696047
 64: 
 64: Generated 330891 of the 330891 non-bonded parameter combinations
 64: 
@@ -158885,13 +159315,13 @@
 64: 
 64: Writing final coordinates.
 64: 
-64: NOTE: 41 % of the run time was spent in pair search,
+64: NOTE: 37 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.458        0.229      199.9
+64:        Time:        0.379        0.190      199.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:        5.652        4.247
+64: Performance:        6.835        3.511
 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 64: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps
 64: 
@@ -158916,15 +159346,15 @@
 64: 
 64: Writing final coordinates.
 64: 
-64: NOTE: 22 % of the run time was spent in pair search,
+64: NOTE: 25 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
 64:        Time:        0.248        0.124      199.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:       10.446        2.298
-64: [       OK ] CompelTest.SwapCanRun (720 ms)
-64: [----------] 1 test from CompelTest (720 ms total)
+64: Performance:       10.459        2.295
+64: [       OK ] CompelTest.SwapCanRun (687 ms)
+64: [----------] 1 test from CompelTest (687 ms total)
 64: 
 64: [----------] 6 tests from BondedInteractionsTest
 64: [ RUN      ] BondedInteractionsTest.NormalBondWorks
@@ -158966,21 +159396,21 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 39 % of the run time was spent in pair search,
+64: NOTE: 16 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.009        0.004      199.1
+64:        Time:        0.000        0.000      186.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:       19.959        1.202
-64: Setting the LD random seed to -1074828937
+64: Performance:      431.414        0.056
+64: Setting the LD random seed to -545523331
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
 64: Excluding 3 bonded neighbours molecule type 'butane'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] BondedInteractionsTest.NormalBondWorks (9 ms)
+64: [       OK ] BondedInteractionsTest.NormalBondWorks (4 ms)
 64: [ RUN      ] BondedInteractionsTest.TabulatedBondWorks
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]:
@@ -159020,21 +159450,21 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 39 % of the run time was spent in pair search,
+64: NOTE: 16 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.009        0.004      199.1
+64:        Time:        0.000        0.000      184.6
 64:                  (ns/day)    (hour/ns)
-64: Performance:       20.200        1.188
-64: Setting the LD random seed to -33622302
+64: Performance:      525.962        0.046
+64: Setting the LD random seed to -17039445
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
 64: Excluding 3 bonded neighbours molecule type 'butane'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] BondedInteractionsTest.TabulatedBondWorks (9 ms)
+64: [       OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms)
 64: [ RUN      ] BondedInteractionsTest.NormalAngleWorks
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]:
@@ -159074,21 +159504,21 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 18 % of the run time was spent in pair search,
+64: NOTE: 15 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      184.1
+64:        Time:        0.000        0.000      185.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:      473.710        0.051
-64: Setting the LD random seed to 2138931055
+64: Performance:      465.794        0.052
+64: Setting the LD random seed to 1866456511
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
 64: Excluding 3 bonded neighbours molecule type 'butane'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] BondedInteractionsTest.NormalAngleWorks (3 ms)
+64: [       OK ] BondedInteractionsTest.NormalAngleWorks (4 ms)
 64: [ RUN      ] BondedInteractionsTest.TabulatedAngleWorks
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]:
@@ -159128,21 +159558,21 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 18 % of the run time was spent in pair search,
+64: NOTE: 16 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      185.2
+64:        Time:        0.000        0.000      183.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:      516.222        0.046
-64: Setting the LD random seed to -1342509062
+64: Performance:      495.743        0.048
+64: Setting the LD random seed to -1828986897
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
 64: Excluding 3 bonded neighbours molecule type 'butane'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (3 ms)
+64: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms)
 64: [ RUN      ] BondedInteractionsTest.NormalDihedralWorks
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]:
@@ -159182,14 +159612,11 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 15 % of the run time was spent in pair search,
-64:       you might want to increase nstlist (this has no effect on accuracy)
-64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      182.9
+64:        Time:        0.001        0.000      191.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:      517.697        0.046
-64: Setting the LD random seed to -52437009
+64: Performance:      291.309        0.082
+64: Setting the LD random seed to -1745888649
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -159236,14 +159663,14 @@
 64: Reading frames from gro file 'A single butane', 4 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 16 % of the run time was spent in pair search,
+64: NOTE: 17 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      184.5
+64:        Time:        0.000        0.000      183.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:      511.125        0.047
-64: Setting the LD random seed to -8542361
+64: Performance:      550.741        0.044
+64: Setting the LD random seed to -550243385
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -159251,7 +159678,7 @@
 64: 
 64: This run will generate roughly 0 Mb of data
 64: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms)
-64: [----------] 6 tests from BondedInteractionsTest (35 ms total)
+64: [----------] 6 tests from BondedInteractionsTest (24 ms total)
 64: 
 64: [----------] 2 tests from BoxDeformationTest
 64: [ RUN      ] BoxDeformationTest.flowDoesNotAffectEkin
@@ -159290,22 +159717,22 @@
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.000        0.000      157.4
+64:        Time:        0.000        0.000      159.6
 64:                  (ns/day)    (hour/ns)
-64: Performance:     1234.712        0.019
+64: Performance:     1220.161        0.020
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file
-64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -11928581
+64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -136840226
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
 64: Excluding 1 bonded neighbours molecule type 'Argon'
 64: 
-64: Setting gen_seed to 1962389481
+64: Setting gen_seed to -268697674
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms)
+64: [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms)
 64: [ RUN      ] BoxDeformationTest.EnergiesWithinTolerances
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]:
@@ -159333,7 +159760,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'spc2'
 64: 20 steps,      0.0 ps.
-64: Setting the LD random seed to -273170619
+64: Setting the LD random seed to 1878949887
 64: 
 64: Generated 330891 of the 330891 non-bonded parameter combinations
 64: 
@@ -159352,12 +159779,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.114        0.057      199.8
+64:        Time:        0.113        0.056      199.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       63.663        0.377
+64: Performance:       64.277        0.373
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (305 ms)
-64: [----------] 2 tests from BoxDeformationTest (309 ms total)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (308 ms)
+64: [----------] 2 tests from BoxDeformationTest (313 ms total)
 64: 
 64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest
 64: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0
@@ -159395,7 +159822,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -713052257
+64: Setting the LD random seed to 1521287135
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -159416,9 +159843,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.007        0.004      197.4
+64:        Time:        0.007        0.004      197.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:      115.927        0.207
+64: Performance:      118.003        0.203
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 64:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -159453,7 +159880,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -1221412042
+64: Setting the LD random seed to 2137503741
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -159474,9 +159901,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.006        0.003      196.6
+64:        Time:        0.005        0.003      196.5
 64:                  (ns/day)    (hour/ns)
-64: Performance:      152.764        0.157
+64: Performance:      162.900        0.147
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
 64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (double precision)
@@ -159484,7 +159911,7 @@
 64: 
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (37 ms)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (36 ms)
 64: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
@@ -159520,7 +159947,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -1126433025
+64: Setting the LD random seed to 2071937003
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -159543,7 +159970,7 @@
 64:                Core t (s)   Wall t (s)        (%)
 64:        Time:        0.007        0.004      197.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:      118.458        0.203
+64: Performance:      121.688        0.197
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 64:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -159580,7 +160007,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'UNNAMED in water'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to 514502142
+64: Setting the LD random seed to 1940782239
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -159601,17 +160028,17 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.005        0.003      196.3
+64:        Time:        0.005        0.003      196.4
 64:                  (ns/day)    (hour/ns)
-64: Performance:      158.886        0.151
+64: Performance:      162.389        0.148
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file
 64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 64: 
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (31 ms)
-64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (68 ms total)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (30 ms)
+64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (67 ms total)
 64: 
 64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest
 64: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0
@@ -159642,7 +160069,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'spc2'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to -956320835
+64: Setting the LD random seed to -69369877
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -159657,9 +160084,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.001        0.001      186.8
+64:        Time:        0.001        0.001      187.3
 64:                  (ns/day)    (hour/ns)
-64: Performance:      671.835        0.036
+64: Performance:      694.496        0.035
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 64:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -159689,7 +160116,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'spc2'
 64: 4 steps,      0.0 ps.
-64: Setting the LD random seed to 2080341879
+64: Setting the LD random seed to 1434395391
 64: 
 64: Generated 3 of the 3 non-bonded parameter combinations
 64: 
@@ -159704,9 +160131,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.001        0.001      187.7
+64:        Time:        0.001        0.001      189.0
 64:                  (ns/day)    (hour/ns)
-64: Performance:      637.334        0.038
+64: Performance:      631.118        0.038
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
 64: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
@@ -159791,12 +160218,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      191.5
+64:        Time:        0.002        0.001      191.3
 64:                  (ns/day)    (hour/ns)
-64: Performance:      757.957        0.032
+64: Performance:      821.948        0.029
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (11 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (10 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/1
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
@@ -159870,12 +160297,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      191.6
+64:        Time:        0.002        0.001      191.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:      731.768        0.033
+64: Performance:      790.281        0.030
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (10 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (11 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/2
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
@@ -159950,9 +160377,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      190.9
+64:        Time:        0.002        0.001      191.5
 64:                  (ns/day)    (hour/ns)
-64: Performance:      785.145        0.031
+64: Performance:      808.500        0.030
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (10 ms)
@@ -160030,9 +160457,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      191.2
+64:        Time:        0.002        0.001      191.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:      754.451        0.032
+64: Performance:      772.682        0.031
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (10 ms)
@@ -160109,9 +160536,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      191.6
+64:        Time:        0.002        0.001      191.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:      722.688        0.033
+64: Performance:      726.067        0.033
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms)
@@ -160188,12 +160615,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      192.7
+64:        Time:        0.002        0.001      192.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:      695.710        0.034
+64: Performance:      772.499        0.031
 64: 
 64: 
-64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (13 ms)
+64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (12 ms)
 64: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/7
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
@@ -160265,7 +160692,7 @@
 64:                Core t (s)   Wall t (s)        (%)
 64:        Time:        0.002        0.001      192.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:      675.257        0.036
+64: Performance:      743.106        0.032
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (13 ms)
@@ -160338,9 +160765,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      192.1
+64:        Time:        0.002        0.001      192.5
 64:                  (ns/day)    (hour/ns)
-64: Performance:      713.518        0.034
+64: Performance:      746.507        0.032
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (13 ms)
@@ -160413,9 +160840,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      191.9
+64:        Time:        0.002        0.001      192.0
 64:                  (ns/day)    (hour/ns)
-64: Performance:      763.279        0.031
+64: Performance:      824.442        0.029
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (29 ms)
@@ -160490,7 +160917,7 @@
 64:                Core t (s)   Wall t (s)        (%)
 64:        Time:        0.002        0.001      191.5
 64:                  (ns/day)    (hour/ns)
-64: Performance:      769.583        0.031
+64: Performance:      796.651        0.030
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (29 ms)
@@ -160563,9 +160990,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.002        0.001      191.2
+64:        Time:        0.002        0.001      191.4
 64:                  (ns/day)    (hour/ns)
-64: Performance:      769.583        0.031
+64: Performance:      779.143        0.031
 64: 
 64: 
 64: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (29 ms)
@@ -160615,7 +161042,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to 263184344
+64: Setting gen_seed to -421964616
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -160624,9 +161051,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.001        0.001      188.5
+64:        Time:        0.001        0.001      189.0
 64:                  (ns/day)    (hour/ns)
-64: Performance:     2432.133        0.010
+64: Performance:     2583.359        0.009
 64: 
 64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms)
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1
@@ -160671,7 +161098,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to -306189329
+64: Setting gen_seed to -34723843
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -160680,9 +161107,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.001        0.001      187.9
+64:        Time:        0.001        0.001      188.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:     2573.168        0.009
+64: Performance:     2539.113        0.009
 64: 
 64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms)
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2
@@ -160728,7 +161155,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to -622529677
+64: Setting gen_seed to -536871171
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -160737,9 +161164,9 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.001        0.001      188.5
+64:        Time:        0.001        0.001      189.7
 64:                  (ns/day)    (hour/ns)
-64: Performance:     2422.199        0.010
+64: Performance:     2498.269        0.010
 64: 
 64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms)
 64: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3
@@ -160784,7 +161211,7 @@
 64: 
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
-64: Setting gen_seed to -11535810
+64: Setting gen_seed to -1614807057
 64: 
 64: Velocities were taken from a Maxwell distribution at 0 K
 64: 
@@ -160793,19 +161220,19 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.001        0.001      189.1
+64:        Time:        0.001        0.001      188.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:     2261.783        0.011
+64: Performance:     2492.542        0.010
 64: 
 64: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms)
 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (18 ms total)
 64: 
 64: [----------] Global test environment tear-down
-64: [==========] 28 tests from 7 test suites ran. (1402 ms total)
+64: [==========] 28 tests from 7 test suites ran. (1360 ms total)
 64: [  PASSED  ] 27 tests.
 64: [  SKIPPED ] 1 test, listed below:
 64: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
-64/85 Test #64: MdrunTestsOneRank .........................   Passed    1.43 sec
+64/85 Test #64: MdrunTestsOneRank .........................   Passed    1.39 sec
 test 65
       Start 65: MdrunTestsTwoRanks
 
@@ -160856,7 +161283,7 @@
 65: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules
 65: starting mdrun 'Channel_coco in octane membrane'
 65: 2 steps,      0.0 ps.
-65: Setting the LD random seed to -1077477634
+65: Setting the LD random seed to -10095649
 65: 
 65: Generated 330891 of the 330891 non-bonded parameter combinations
 65: 
@@ -160901,19 +161328,19 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 9.3%.
-65:  The balanceable part of the MD step is 24%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 2.3%.
+65:  Average load imbalance: 3.0%.
+65:  The balanceable part of the MD step is 23%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 65: 
 65: 
 65: NOTE: 5 % of the run time was spent in domain decomposition,
-65:       29 % of the run time was spent in pair search,
+65:       30 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.700        0.175      399.8
+65:        Time:        0.659        0.165      399.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.401        3.243
+65: Performance:        7.860        3.054
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 65: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps
 65: 
@@ -160938,15 +161365,15 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 20 % of the run time was spent in pair search,
+65: NOTE: 22 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.456        0.114      399.7
+65:        Time:        0.470        0.118      399.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       11.359        2.113
-65: [       OK ] CompelTest.SwapCanRun (681 ms)
-65: [----------] 1 test from CompelTest (681 ms total)
+65: Performance:       11.018        2.178
+65: [       OK ] CompelTest.SwapCanRun (662 ms)
+65: [----------] 1 test from CompelTest (662 ms total)
 65: 
 65: [----------] 6 tests from BondedInteractionsTest
 65: [ RUN      ] BondedInteractionsTest.NormalBondWorks
@@ -160988,22 +161415,25 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 16 % of the run time was spent in domain decomposition,
-65:       10 % of the run time was spent in pair search,
+65: NOTE: 14 % of the run time was spent in domain decomposition,
+65:       9 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
+65: NOTE: 6 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
+65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.000      370.0
+65:        Time:        0.001        0.000      375.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:      213.798        0.112
-65: Setting the LD random seed to -21039305
+65: Performance:      330.948        0.073
+65: Setting the LD random seed to -1210090692
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.NormalBondWorks (6 ms)
+65: [       OK ] BondedInteractionsTest.NormalBondWorks (5 ms)
 65: [ RUN      ] BondedInteractionsTest.TabulatedBondWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]:
@@ -161043,22 +161473,25 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 16 % of the run time was spent in domain decomposition,
-65:       9 % of the run time was spent in pair search,
+65: NOTE: 18 % of the run time was spent in domain decomposition,
+65:       11 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
+65: NOTE: 5 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
+65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.000      372.9
+65:        Time:        0.001        0.000      377.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:      203.018        0.118
-65: Setting the LD random seed to -1900290114
+65: Performance:      309.998        0.077
+65: Setting the LD random seed to -22565634
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.TabulatedBondWorks (13 ms)
+65: [       OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms)
 65: [ RUN      ] BondedInteractionsTest.NormalAngleWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]:
@@ -161098,22 +161531,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 17 % of the run time was spent in domain decomposition,
-65:       11 % of the run time was spent in pair search,
+65: NOTE: 16 % of the run time was spent in domain decomposition,
+65:       9 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.000      370.5
+65:        Time:        0.001        0.000      379.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:      221.103        0.109
-65: Setting the LD random seed to -388303275
+65: Performance:      274.744        0.087
+65: Setting the LD random seed to -33816613
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.NormalAngleWorks (10 ms)
+65: [       OK ] BondedInteractionsTest.NormalAngleWorks (4 ms)
 65: [ RUN      ] BondedInteractionsTest.TabulatedAngleWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]:
@@ -161154,21 +161587,21 @@
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
 65: NOTE: 17 % of the run time was spent in domain decomposition,
-65:       10 % of the run time was spent in pair search,
+65:       11 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.000      373.2
+65:        Time:        0.001        0.000      374.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:      204.797        0.117
-65: Setting the LD random seed to -563627537
+65: Performance:      374.949        0.064
+65: Setting the LD random seed to -1090724362
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (9 ms)
+65: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms)
 65: [ RUN      ] BondedInteractionsTest.NormalDihedralWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]:
@@ -161208,22 +161641,22 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 14 % of the run time was spent in domain decomposition,
-65:       9 % of the run time was spent in pair search,
+65: NOTE: 18 % of the run time was spent in domain decomposition,
+65:       11 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.000      372.8
+65:        Time:        0.001        0.000      376.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:      203.589        0.118
-65: Setting the LD random seed to -1964089347
+65: Performance:      345.955        0.069
+65: Setting the LD random seed to -33948481
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.NormalDihedralWorks (10 ms)
+65: [       OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms)
 65: [ RUN      ] BondedInteractionsTest.TabulatedDihedralWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]:
@@ -161263,26 +161696,26 @@
 65: Reading frames from gro file 'A single butane', 4 atoms.
 65: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 65: 
-65: NOTE: 17 % of the run time was spent in domain decomposition,
-65:       10 % of the run time was spent in pair search,
+65: NOTE: 20 % of the run time was spent in domain decomposition,
+65:       8 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 8 % of the run time was spent communicating energies,
+65: NOTE: 7 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.000      373.2
+65:        Time:        0.001        0.000      380.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:      218.109        0.110
-65: Setting the LD random seed to -1075855875
+65: Performance:      262.695        0.091
+65: Setting the LD random seed to -135534613
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
 65: Excluding 3 bonded neighbours molecule type 'butane'
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (11 ms)
-65: [----------] 6 tests from BondedInteractionsTest (62 ms total)
+65: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms)
+65: [----------] 6 tests from BondedInteractionsTest (32 ms total)
 65: 
 65: [----------] 2 tests from BoxDeformationTest
 65: [ RUN      ] BoxDeformationTest.flowDoesNotAffectEkin
@@ -161317,27 +161750,30 @@
 65: starting mdrun 'Argon'
 65: 0 steps,      0.0 ps.
 65: 
-65: NOTE: 22 % of the run time was spent in domain decomposition,
-65:       14 % of the run time was spent in pair search,
+65: NOTE: 20 % of the run time was spent in domain decomposition,
+65:       17 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
+65: NOTE: 6 % of the run time was spent communicating energies,
+65:       you might want to increase some nst* mdp options
+65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.000      269.6
+65:        Time:        0.001        0.000      310.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:      685.043        0.035
+65: Performance:      842.762        0.028
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file
-65: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -201355565
+65: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -8536869
 65: 
 65: Generated 1 of the 1 non-bonded parameter combinations
 65: 
 65: Excluding 1 bonded neighbours molecule type 'Argon'
 65: 
-65: Setting gen_seed to -11612182
+65: Setting gen_seed to -1087405321
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (9 ms)
+65: [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms)
 65: [ RUN      ] BoxDeformationTest.EnergiesWithinTolerances
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]:
@@ -161365,7 +161801,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 20 steps,      0.0 ps.
-65: Setting the LD random seed to -604637449
+65: Setting the LD random seed to 1940903925
 65: 
 65: Generated 330891 of the 330891 non-bonded parameter combinations
 65: 
@@ -161386,18 +161822,18 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 1.1%.
+65:  Average load imbalance: 0.9%.
 65:  The balanceable part of the MD step is 67%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+65:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 65: 
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.129        0.032      399.2
+65:        Time:        0.129        0.032      399.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:      112.199        0.214
+65: Performance:      112.572        0.213
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (314 ms)
-65: [----------] 2 tests from BoxDeformationTest (323 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (272 ms)
+65: [----------] 2 tests from BoxDeformationTest (277 ms total)
 65: 
 65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest
 65: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0
@@ -161435,7 +161871,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -1083249163
+65: Setting the LD random seed to -721748139
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -161459,9 +161895,9 @@
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.011        0.003      391.7
+65:        Time:        0.011        0.003      392.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:      159.832        0.150
+65: Performance:      157.945        0.152
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 65:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -161496,7 +161932,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -537938506
+65: Setting the LD random seed to 486538169
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -161516,13 +161952,13 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 18 % of the run time was spent communicating energies,
+65: NOTE: 12 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.012        0.003      383.6
+65:        Time:        0.008        0.002      389.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:      135.848        0.177
+65: Performance:      199.707        0.120
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (double precision)
@@ -161530,7 +161966,7 @@
 65: 
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (55 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (41 ms)
 65: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
@@ -161566,7 +162002,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -699479557
+65: Setting the LD random seed to 1983249245
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -161586,13 +162022,13 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 14 % of the run time was spent communicating energies,
+65: NOTE: 9 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.013        0.003      384.4
+65:        Time:        0.011        0.003      391.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:      131.830        0.182
+65: Performance:      159.677        0.150
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 65:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -161629,7 +162065,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'UNNAMED in water'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -1086587270
+65: Setting the LD random seed to -30443526
 65: 
 65: Generated 2211 of the 2211 non-bonded parameter combinations
 65: 
@@ -161649,21 +162085,21 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 16 % of the run time was spent communicating energies,
+65: NOTE: 14 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.011        0.003      386.2
+65:        Time:        0.009        0.002      389.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:      157.807        0.152
+65: Performance:      196.640        0.122
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 65: 
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (60 ms)
-65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (116 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (37 ms)
+65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (79 ms total)
 65: 
 65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest
 65: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0
@@ -161694,7 +162130,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -112101444
+65: Setting the LD random seed to -607260949
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -161708,13 +162144,13 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 28 % of the run time was spent communicating energies,
+65: NOTE: 26 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.004        0.001      373.7
+65:        Time:        0.003        0.001      366.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:      373.442        0.064
+65: Performance:      576.225        0.042
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 65:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -161744,7 +162180,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 4 steps,      0.0 ps.
-65: Setting the LD random seed to -19529796
+65: Setting the LD random seed to -1095308898
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -161758,21 +162194,21 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 30 % of the run time was spent communicating energies,
+65: NOTE: 27 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.004        0.001      371.6
+65:        Time:        0.003        0.001      376.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:      420.599        0.057
+65: Performance:      507.973        0.047
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 65: 
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (19 ms)
-65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (19 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (11 ms)
+65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (11 ms total)
 65: 
 65: [----------] 12 tests from FreezeWorks/FreezeGroupTest
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/0
@@ -161851,11 +162287,11 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 32.2%.
-65:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 13.9%.
+65:  Average load imbalance: 31.0%.
+65:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 14.3%.
 65: 
-65: NOTE: 13.9 % of the available CPU time was lost due to load imbalance
+65: NOTE: 14.3 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
@@ -161866,16 +162302,16 @@
 65:       4 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 18 % of the run time was spent communicating energies,
+65: NOTE: 17 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.006        0.002      384.1
+65:        Time:        0.005        0.001      386.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:      508.496        0.047
+65: Performance:      568.749        0.042
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (15 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (12 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
@@ -161951,11 +162387,11 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 31.4%.
-65:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 13.7%.
+65:  Average load imbalance: 30.6%.
+65:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 14.3%.
 65: 
-65: NOTE: 13.7 % of the available CPU time was lost due to load imbalance
+65: NOTE: 14.3 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
@@ -161966,16 +162402,16 @@
 65:       4 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 18 % of the run time was spent communicating energies,
+65: NOTE: 16 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      382.3
+65:        Time:        0.005        0.001      383.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:      552.093        0.043
+65: Performance:      551.906        0.043
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (13 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (12 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
@@ -162052,31 +162488,31 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 31.0%.
-65:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 13.1%.
+65:  Average load imbalance: 29.2%.
+65:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 12.9%.
 65: 
-65: NOTE: 13.1 % of the available CPU time was lost due to load imbalance
+65: NOTE: 12.9 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 11 % of the run time was spent in domain decomposition,
-65:       4 % of the run time was spent in pair search,
+65: NOTE: 10 % of the run time was spent in domain decomposition,
+65:       3 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
-65: NOTE: 18 % of the run time was spent communicating energies,
+65: NOTE: 15 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.006        0.001      384.6
+65:        Time:        0.005        0.001      379.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:      543.129        0.044
+65: Performance:      566.182        0.042
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (14 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (11 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
@@ -162153,27 +162589,27 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 22.9%.
-65:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 11.2%.
+65:  Average load imbalance: 24.0%.
+65:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 12.2%.
 65: 
-65: NOTE: 11.2 % of the available CPU time was lost due to load imbalance
+65: NOTE: 12.2 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 18 % of the run time was spent communicating energies,
+65: NOTE: 16 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.006        0.002      386.5
+65:        Time:        0.006        0.001      387.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:      480.762        0.050
+65: Performance:      525.031        0.046
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (13 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (11 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/4
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
@@ -162249,27 +162685,27 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 25.5%.
-65:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 12.4%.
+65:  Average load imbalance: 15.1%.
+65:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 7.8%.
 65: 
-65: NOTE: 12.4 % of the available CPU time was lost due to load imbalance
+65: NOTE: 7.8 % of the available CPU time was lost due to load imbalance
 65:       in the domain decomposition.
 65:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
 65:       You can also consider manually changing the decomposition (option -dd);
 65:       e.g. by using fewer domains along the box dimension in which there is
 65:       considerable inhomogeneity in the simulated system.
 65: 
-65: NOTE: 18 % of the run time was spent communicating energies,
+65: NOTE: 17 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.006        0.002      381.1
+65:        Time:        0.006        0.002      387.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:      494.690        0.049
+65: Performance:      493.492        0.049
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (12 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (11 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
 65: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped
 65: Parrinello-Rahman is not implemented in md-vv.
@@ -162342,16 +162778,16 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 17 % of the run time was spent communicating energies,
+65: NOTE: 16 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      385.5
+65:        Time:        0.005        0.001      386.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:      569.047        0.042
+65: Performance:      615.202        0.039
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (19 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (18 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/7
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
@@ -162420,16 +162856,16 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 16 % of the run time was spent communicating energies,
+65: NOTE: 15 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      384.1
+65:        Time:        0.005        0.001      385.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:      545.217        0.044
+65: Performance:      580.698        0.041
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (19 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (18 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/8
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
@@ -162498,16 +162934,16 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 17 % of the run time was spent communicating energies,
+65: NOTE: 16 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.002      320.6
+65:        Time:        0.005        0.001      379.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:      487.190        0.049
+65: Performance:      568.699        0.042
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (19 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (18 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/9
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
@@ -162580,12 +163016,12 @@
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      383.5
+65:        Time:        0.004        0.001      385.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:      644.882        0.037
+65: Performance:      689.242        0.035
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (60 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (63 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/10
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
@@ -162654,16 +163090,16 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 17 % of the run time was spent communicating energies,
+65: NOTE: 18 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      384.3
+65:        Time:        0.004        0.001      381.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:      547.276        0.044
+65: Performance:      675.467        0.036
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (55 ms)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (63 ms)
 65: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/11
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
@@ -162732,17 +163168,17 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 22 % of the run time was spent communicating energies,
+65: NOTE: 19 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      381.4
+65:        Time:        0.004        0.001      383.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:      655.972        0.037
+65: Performance:      671.365        0.036
 65: 
 65: 
-65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (49 ms)
-65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (294 ms total)
+65: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (63 ms)
+65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (307 ms total)
 65: 
 65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0
@@ -162788,7 +163224,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to -13128226
+65: Setting gen_seed to -675672067
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -162799,20 +163235,24 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 9.0%.
-65:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 4.0%.
+65:  Average load imbalance: 8.3%.
+65:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 4.1%.
 65: 
 65: 
-65: NOTE: 23 % of the run time was spent communicating energies,
+65: NOTE: 11 % of the run time was spent in domain decomposition,
+65:       5 % of the run time was spent in pair search,
+65:       you might want to increase nstlist (this has no effect on accuracy)
+65: 
+65: NOTE: 20 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.001      379.5
+65:        Time:        0.003        0.001      382.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1761.540        0.014
+65: Performance:     1789.570        0.013
 65: 
-65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (6 ms)
+65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms)
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]:
@@ -162855,7 +163295,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to -1344807081
+65: Setting gen_seed to -1428326521
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -162866,20 +163306,20 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 1.5%.
-65:  The balanceable part of the MD step is 36%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+65:  Average load imbalance: 10.0%.
+65:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 4.5%.
 65: 
 65: 
-65: NOTE: 19 % of the run time was spent communicating energies,
+65: NOTE: 22 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.009        0.002      381.0
+65:        Time:        0.003        0.001      379.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:      696.156        0.034
+65: Performance:     1862.911        0.013
 65: 
-65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (21 ms)
+65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms)
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]:
@@ -162923,7 +163363,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to -6688792
+65: Setting gen_seed to 1809772027
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -162934,20 +163374,20 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 9.5%.
-65:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 4.4%.
+65:  Average load imbalance: 7.8%.
+65:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 3.7%.
 65: 
 65: 
-65: NOTE: 25 % of the run time was spent communicating energies,
+65: NOTE: 21 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.004        0.001      379.9
+65:        Time:        0.003        0.001      382.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1502.645        0.016
+65: Performance:     1706.917        0.014
 65: 
-65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (6 ms)
+65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms)
 65: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]:
@@ -162990,7 +163430,7 @@
 65: 
 65: Excluding 2 bonded neighbours molecule type 'SOL'
 65: 
-65: Setting gen_seed to -1899049506
+65: Setting gen_seed to -1333805105
 65: 
 65: Velocities were taken from a Maxwell distribution at 0 K
 65: 
@@ -163001,28 +163441,32 @@
 65: 
 65: Dynamic load balancing report:
 65:  DLB was off during the run due to low measured imbalance.
-65:  Average load imbalance: 7.7%.
-65:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-65:  Part of the total run time spent waiting due to load imbalance: 4.0%.
+65:  Average load imbalance: 8.2%.
+65:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+65:  Part of the total run time spent waiting due to load imbalance: 3.8%.
 65: 
 65: 
-65: NOTE: 26 % of the run time was spent communicating energies,
+65: NOTE: 12 % of the run time was spent in domain decomposition,
+65:       5 % of the run time was spent in pair search,
+65:       you might want to increase nstlist (this has no effect on accuracy)
+65: 
+65: NOTE: 21 % of the run time was spent communicating energies,
 65:       you might want to increase some nst* mdp options
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.001      383.1
+65:        Time:        0.004        0.001      382.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1304.857        0.018
+65: Performance:     1627.084        0.015
 65: 
-65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (6 ms)
-65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (40 ms total)
+65: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (5 ms)
+65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (21 ms total)
 65: 
 65: [----------] Global test environment tear-down
-65: [==========] 28 tests from 7 test suites ran. (1610 ms total)
+65: [==========] 28 tests from 7 test suites ran. (1451 ms total)
 65: [  PASSED  ] 27 tests.
 65: [  SKIPPED ] 1 test, listed below:
 65: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
-65/85 Test #65: MdrunTestsTwoRanks ........................   Passed    1.64 sec
+65/85 Test #65: MdrunTestsTwoRanks ........................   Passed    1.48 sec
 test 66
       Start 66: MdrunSingleRankAlgorithmsTests
 
@@ -163064,7 +163508,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'Alanine dipeptide in vacuo'
 66: 200 steps,      0.4 ps.
-66: Setting the LD random seed to -311495172
+66: Setting the LD random seed to 392142842
 66: 
 66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
@@ -163097,11 +163541,11 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.021        0.011      199.1
+66:        Time:        0.019        0.009      198.8
 66:                  (ns/day)    (hour/ns)
-66: Performance:     3278.790        0.007
-66: [       OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (42 ms)
-66: [----------] 1 test from DispersionCorrectionTest (42 ms total)
+66: Performance:     3688.006        0.007
+66: [       OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (62 ms)
+66: [----------] 1 test from DispersionCorrectionTest (62 ms total)
 66: 
 66: [----------] 1 test from OriresTest
 66: [ RUN      ] OriresTest.OriresCanRun
@@ -163130,7 +163574,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1'
 66: 10 steps,      0.0 ps.
-66: Setting the LD random seed to -117443607
+66: Setting the LD random seed to -36724
 66: 
 66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
@@ -163159,9 +163603,9 @@
 66:                Core t (s)   Wall t (s)        (%)
 66:        Time:        0.010        0.005      198.0
 66:                  (ns/day)    (hour/ns)
-66: Performance:      390.256        0.061
-66: [       OK ] OriresTest.OriresCanRun (313 ms)
-66: [----------] 1 test from OriresTest (313 ms total)
+66: Performance:      389.265        0.062
+66: [       OK ] OriresTest.OriresCanRun (319 ms)
+66: [----------] 1 test from OriresTest (319 ms total)
 66: 
 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest
 66: [ RUN      ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0
@@ -163193,7 +163637,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'Dipoles'
 66: 20 steps,      0.1 ps.
-66: Setting the LD random seed to 2075605503
+66: Setting the LD random seed to -1225785353
 66: 
 66: Generated 1 of the 1 non-bonded parameter combinations
 66: 
@@ -163212,9 +163656,9 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.029        0.014      199.3
+66:        Time:        0.028        0.014      199.4
 66:                  (ns/day)    (hour/ns)
-66: Performance:      315.528        0.076
+66: Performance:      320.622        0.075
 66: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file
 66: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.010         
Reading energy frame      2 time    0.020         
Reading energy frame      3 time    0.030         
Reading energy frame      4 time    0.040         
Reading energy frame      5 time    0.050         
Last energy frame read 5 time    0.050         trr version: GMX_trn_file (double precision)
 66: 
@@ -163262,7 +163706,7 @@
 66:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 66: starting mdrun 'Dipoles'
 66: 20 steps,      0.1 ps.
-66: Setting the LD random seed to -1100406915
+66: Setting the LD random seed to -587387905
 66: 
 66: Generated 1 of the 1 non-bonded parameter combinations
 66: 
@@ -163279,18 +163723,18 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.014        0.007      198.8
+66:        Time:        0.014        0.007      198.9
 66:                  (ns/day)    (hour/ns)
-66: Performance:      645.737        0.037
+66: Performance:      654.152        0.037
 66: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file
 66: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.010         
Reading energy frame      2 time    0.020         
Reading energy frame      3 time    0.030         
Reading energy frame      4 time    0.040         
Reading energy frame      5 time    0.050         
Last energy frame read 5 time    0.050         
 66: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (14 ms)
-66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (41 ms total)
+66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (40 ms total)
 66: 
 66: [----------] Global test environment tear-down
-66: [==========] 5 tests from 3 test suites ran. (420 ms total)
+66: [==========] 5 tests from 3 test suites ran. (454 ms total)
 66: [  PASSED  ] 5 tests.
-66/85 Test #66: MdrunSingleRankAlgorithmsTests ............   Passed    0.44 sec
+66/85 Test #66: MdrunSingleRankAlgorithmsTests ............   Passed    0.48 sec
 test 67
       Start 67: MdrunNonIntegratorTests
 
@@ -163311,9 +163755,9 @@
 67: 
 67: Coulomb LJ   comb. SIMD    Mcycles  Mcycles/it.   pairs/cycle
 67:                                                 total    useful
-67: Ewald   all  geom. 4xM       0.392     0.3917   2.7053   1.6078
-67: [       OK ] NonbondedBenchTest.BasicEndToEndTest (54 ms)
-67: [----------] 1 test from NonbondedBenchTest (54 ms total)
+67: Ewald   all  geom. 4xM       0.476     0.4764   2.2242   1.3219
+67: [       OK ] NonbondedBenchTest.BasicEndToEndTest (63 ms)
+67: [----------] 1 test from NonbondedBenchTest (63 ms total)
 67: 
 67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0
@@ -163377,7 +163821,7 @@
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (242 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (244 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -163442,7 +163886,7 @@
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (242 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (250 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -163507,7 +163951,7 @@
 67: turning H bonds into constraints...
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (55 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (57 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -163579,7 +164023,7 @@
 67: turning H bonds into constraints...
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (55 ms)
+67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (57 ms)
 67: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -163749,7 +164193,7 @@
 67: 
 67: This run will generate roughly 0 Mb of data
 67: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms)
-67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (615 ms total)
+67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (629 ms total)
 67: 
 67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0
@@ -163980,7 +164424,7 @@
 67: Excluding 3 bonded neighbours molecule type 'Glycine'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (55 ms)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (57 ms)
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -164046,7 +164490,7 @@
 67: Excluding 3 bonded neighbours molecule type 'Glycine'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (55 ms)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (57 ms)
 67: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -164127,8 +164571,8 @@
 67: Excluding 3 bonded neighbours molecule type 'Glycine'
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (56 ms)
-67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (178 ms total)
+67: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (57 ms)
+67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (184 ms total)
 67: 
 67: [----------] 5 tests from NormalModesWorks/NormalModesTest
 67: [ RUN      ] NormalModesWorks/NormalModesTest.WithinTolerances/0
@@ -164202,7 +164646,7 @@
 67: Full matrix storage format, nrow=18, ncols=18
 67: Writing eigenfrequencies - negative eigenvalues will be set to zero.
 67: Cannot compute entropy when -first = 7
-67: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (5 ms)
+67: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (6 ms)
 67: [ RUN      ] NormalModesWorks/NormalModesTest.WithinTolerances/1
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]:
@@ -164283,7 +164727,7 @@
 67: Full matrix storage format, nrow=768, ncols=768
 67: Writing eigenfrequencies - negative eigenvalues will be set to zero.
 67: Cannot compute entropy when -first = 7
-67: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (783 ms)
+67: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (786 ms)
 67: [ RUN      ] NormalModesWorks/NormalModesTest.WithinTolerances/2
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]:
@@ -164355,7 +164799,7 @@
 67: Full matrix storage format, nrow=18, ncols=18
 67: Writing eigenfrequencies - negative eigenvalues will be set to zero.
 67: Cannot compute entropy when -first = 7
-67: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (243 ms)
+67: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (244 ms)
 67: [ RUN      ] NormalModesWorks/NormalModesTest.WithinTolerances/3
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]:
@@ -164432,7 +164876,7 @@
 67: Full matrix storage format, nrow=9, ncols=9
 67: Writing eigenfrequencies - negative eigenvalues will be set to zero.
 67: Cannot compute entropy when -first = 7
-67: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (240 ms)
+67: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (238 ms)
 67: [ RUN      ] NormalModesWorks/NormalModesTest.WithinTolerances/4
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]:
@@ -164501,7 +164945,7 @@
 67: Writing eigenfrequencies - negative eigenvalues will be set to zero.
 67: Cannot compute entropy when -first = 7
 67: [       OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (5 ms)
-67: [----------] 5 tests from NormalModesWorks/NormalModesTest (1278 ms total)
+67: [----------] 5 tests from NormalModesWorks/NormalModesTest (1280 ms total)
 67: 
 67: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0
@@ -164552,9 +164996,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.3
+67:        Time:        0.001        0.001      192.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1847.809        0.013
+67: Performance:     1972.652        0.012
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -164574,9 +165018,9 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      192.1
+67:        Time:        0.001        0.000      191.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     4008.194        0.006
+67: Performance:     4202.315        0.006
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -164630,9 +165074,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      195.5
+67:        Time:        0.002        0.001      195.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1466.459        0.016
+67: Performance:     1561.621        0.015
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -164647,13 +165091,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 21 % of the run time was spent in pair search,
+67: NOTE: 19 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      191.4
+67:        Time:        0.001        0.000      191.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:     4480.432        0.005
+67: Performance:     4260.438        0.006
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -164703,9 +165147,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.5
+67:        Time:        0.001        0.001      193.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2032.528        0.012
+67: Performance:     2026.511        0.012
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746
 67: 
@@ -164721,13 +165165,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 20 % of the run time was spent in pair search,
+67: NOTE: 19 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      192.2
+67:        Time:        0.001        0.000      192.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:     4151.343        0.006
+67: Performance:     3964.346        0.006
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -164777,9 +165221,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.0
+67:        Time:        0.001        0.001      192.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1886.281        0.013
+67: Performance:     2075.672        0.012
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 67: 
@@ -164795,13 +165239,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 20 % of the run time was spent in pair search,
+67: NOTE: 19 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      191.5
+67:        Time:        0.001        0.000      192.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:     4216.697        0.006
+67: Performance:     3916.461        0.006
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -164864,9 +165308,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.4
+67:        Time:        0.002        0.001      192.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1580.855        0.015
+67: Performance:     1760.170        0.014
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -164881,18 +165325,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 26 % of the run time was spent in pair search,
+67: NOTE: 21 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      192.1
+67:        Time:        0.001        0.000      193.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:     3315.712        0.007
+67: Performance:     3443.596        0.007
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (243 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (239 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]:
@@ -164950,9 +165394,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      195.7
+67:        Time:        0.002        0.001      196.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1249.613        0.019
+67: Performance:     1321.449        0.018
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -164971,14 +165415,14 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      192.0
+67:        Time:        0.001        0.000      192.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:     3502.327        0.007
+67: Performance:     3656.139        0.007
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (248 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (242 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]:
@@ -165032,9 +165476,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.0
+67:        Time:        0.002        0.001      192.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1670.896        0.014
+67: Performance:     1706.063        0.014
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 100, rlist from 0.736 to 0.835
 67: 
@@ -165050,18 +165494,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 23 % of the run time was spent in pair search,
+67: NOTE: 22 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      192.4
+67:        Time:        0.001        0.000      193.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     3428.266        0.007
+67: Performance:     3283.899        0.007
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (245 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (238 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]:
@@ -165115,9 +165559,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.0
+67:        Time:        0.002        0.001      193.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1517.761        0.016
+67: Performance:     1560.039        0.015
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 67: 
@@ -165133,18 +165577,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 23 % of the run time was spent in pair search,
+67: NOTE: 22 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      192.1
+67:        Time:        0.001        0.000      193.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     3268.219        0.007
+67: Performance:     3510.310        0.007
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (244 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (231 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]:
@@ -165227,9 +165671,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      195.4
+67:        Time:        0.004        0.002      195.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:      735.593        0.033
+67: Performance:      751.659        0.032
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -165250,9 +165694,9 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      193.0
+67:        Time:        0.001        0.001      194.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1989.213        0.012
+67: Performance:     2079.876        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -165340,9 +165784,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      195.9
+67:        Time:        0.004        0.002      196.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:      667.453        0.036
+67: Performance:      705.358        0.034
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -165359,13 +165803,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 23 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      194.5
+67:        Time:        0.001        0.001      194.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1889.173        0.013
+67: Performance:     2096.866        0.011
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -165448,9 +165892,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      195.7
+67:        Time:        0.004        0.002      195.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      736.385        0.033
+67: Performance:      756.272        0.032
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871
 67: 
@@ -165472,14 +165916,14 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.0
+67:        Time:        0.001        0.001      193.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1867.412        0.013
+67: Performance:     1917.396        0.013
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (75 ms)
+67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (74 ms)
 67: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]:
@@ -165557,9 +166001,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.003      196.8
+67:        Time:        0.005        0.002      196.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:      558.835        0.043
+67: Performance:      609.356        0.039
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814
 67: 
@@ -165581,15 +166025,15 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.001      192.9
+67:        Time:        0.001        0.001      191.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1893.237        0.013
+67: Performance:     1936.076        0.012
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
 67: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (38 ms)
-67: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1153 ms total)
+67: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1121 ms total)
 67: 
 67: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0
@@ -165656,9 +166100,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      194.9
+67:        Time:        0.004        0.002      195.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:      751.109        0.032
+67: Performance:      803.940        0.030
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -165673,18 +166117,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 16 % of the run time was spent in pair search,
+67: NOTE: 17 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.9
+67:        Time:        0.002        0.001      194.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1467.157        0.016
+67: Performance:     1625.058        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (16 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (15 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]:
@@ -165749,9 +166193,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      195.0
+67:        Time:        0.003        0.002      194.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:      763.868        0.031
+67: Performance:      826.371        0.029
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -165766,18 +166210,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 17 % of the run time was spent in pair search,
+67: NOTE: 16 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.1
+67:        Time:        0.002        0.001      194.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1540.148        0.016
+67: Performance:     1600.570        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (16 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (15 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]:
@@ -165842,9 +166286,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      194.7
+67:        Time:        0.003        0.002      194.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:      750.103        0.032
+67: Performance:      826.703        0.029
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -165859,13 +166303,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 17 % of the run time was spent in pair search,
+67: NOTE: 15 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.1
+67:        Time:        0.002        0.001      194.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1505.521        0.016
+67: Performance:     1652.077        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -165935,9 +166379,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      194.8
+67:        Time:        0.003        0.002      195.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:      775.308        0.031
+67: Performance:      828.482        0.029
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -165956,9 +166400,9 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.3
+67:        Time:        0.002        0.001      194.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1521.510        0.016
+67: Performance:     1597.664        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -166028,9 +166472,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      194.8
+67:        Time:        0.004        0.002      195.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:      786.995        0.030
+67: Performance:      817.055        0.029
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -166049,9 +166493,9 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.8
+67:        Time:        0.002        0.001      193.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1566.385        0.015
+67: Performance:     1605.994        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -166121,9 +166565,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      194.7
+67:        Time:        0.004        0.002      195.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:      765.006        0.031
+67: Performance:      749.555        0.032
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -166142,9 +166586,9 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      194.3
+67:        Time:        0.002        0.001      194.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1437.711        0.017
+67: Performance:     1586.964        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -166214,9 +166658,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      194.6
+67:        Time:        0.004        0.002      195.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:      759.348        0.032
+67: Performance:      801.326        0.030
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -166235,9 +166679,9 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.7
+67:        Time:        0.002        0.001      194.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1521.510        0.016
+67: Performance:     1634.110        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -166307,9 +166751,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      194.7
+67:        Time:        0.004        0.002      195.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:      752.669        0.032
+67: Performance:      784.689        0.031
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -166328,14 +166772,14 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.7
+67:        Time:        0.002        0.001      194.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1551.396        0.015
+67: Performance:     1638.892        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (16 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (15 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]:
@@ -166400,9 +166844,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      194.5
+67:        Time:        0.003        0.002      195.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:      753.774        0.032
+67: Performance:      829.040        0.029
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -166421,9 +166865,9 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.8
+67:        Time:        0.002        0.001      194.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1491.308        0.016
+67: Performance:     1639.764        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -166493,9 +166937,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      194.7
+67:        Time:        0.003        0.002      195.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:      759.068        0.032
+67: Performance:      827.703        0.029
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -166510,13 +166954,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 18 % of the run time was spent in pair search,
+67: NOTE: 15 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.6
+67:        Time:        0.002        0.001      194.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1539.763        0.016
+67: Performance:     1665.926        0.014
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -166586,9 +167030,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      194.7
+67:        Time:        0.003        0.002      195.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:      760.004        0.032
+67: Performance:      821.741        0.029
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -166603,13 +167047,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 17 % of the run time was spent in pair search,
+67: NOTE: 15 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.5
+67:        Time:        0.002        0.001      194.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1559.249        0.015
+67: Performance:     1613.143        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -166679,9 +167123,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.002      197.1
+67:        Time:        0.004        0.002      197.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      599.454        0.040
+67: Performance:      662.501        0.036
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -166700,14 +167144,14 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      191.7
+67:        Time:        0.002        0.001      194.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1563.999        0.015
+67: Performance:     1619.504        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (16 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (15 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]:
@@ -166772,9 +167216,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.002      197.4
+67:        Time:        0.004        0.002      197.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:      608.093        0.039
+67: Performance:      658.183        0.036
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -166793,14 +167237,14 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.2
+67:        Time:        0.002        0.001      194.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1533.249        0.016
+67: Performance:     1578.021        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (16 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (15 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]:
@@ -166865,9 +167309,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.002      197.1
+67:        Time:        0.004        0.002      197.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:      608.093        0.039
+67: Performance:      654.338        0.037
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -166882,18 +167326,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 15 % of the run time was spent in pair search,
+67: NOTE: 14 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.8
+67:        Time:        0.002        0.001      194.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1499.293        0.016
+67: Performance:     1600.570        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (16 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (15 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]:
@@ -166958,9 +167402,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.002      197.1
+67:        Time:        0.004        0.002      197.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:      636.754        0.038
+67: Performance:      651.639        0.037
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -166979,14 +167423,14 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.8
+67:        Time:        0.002        0.001      194.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1584.515        0.015
+67: Performance:     1592.708        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (16 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (15 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]:
@@ -167051,9 +167495,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.002      197.2
+67:        Time:        0.004        0.002      197.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:      618.099        0.039
+67: Performance:      647.189        0.037
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -167068,13 +167512,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 15 % of the run time was spent in pair search,
+67: NOTE: 14 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.5
+67:        Time:        0.002        0.001      194.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1606.413        0.015
+67: Performance:     1511.431        0.016
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -167144,9 +167588,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.002      197.2
+67:        Time:        0.004        0.002      197.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:      615.260        0.039
+67: Performance:      648.142        0.037
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -167161,18 +167605,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 12 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.8
+67:        Time:        0.002        0.001      194.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1471.362        0.016
+67: Performance:     1372.987        0.017
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (16 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (15 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]:
@@ -167237,9 +167681,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.003      197.2
+67:        Time:        0.004        0.002      197.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      579.166        0.041
+67: Performance:      658.113        0.036
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -167254,18 +167698,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 17 % of the run time was spent in pair search,
+67: NOTE: 14 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.2
+67:        Time:        0.002        0.001      191.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1543.622        0.016
+67: Performance:     1593.944        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (16 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (15 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]:
@@ -167330,9 +167774,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.002      197.2
+67:        Time:        0.005        0.002      197.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:      598.465        0.040
+67: Performance:      644.346        0.037
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -167347,18 +167791,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 15 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.5
+67:        Time:        0.002        0.001      194.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1455.373        0.016
+67: Performance:     1604.321        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (16 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (15 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]:
@@ -167423,9 +167867,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.002      197.0
+67:        Time:        0.005        0.002      197.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:      621.403        0.039
+67: Performance:      643.875        0.037
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -167444,14 +167888,14 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.2
+67:        Time:        0.002        0.001      194.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1489.505        0.016
+67: Performance:     1597.664        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (16 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (15 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]:
@@ -167516,9 +167960,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.007        0.004      198.2
+67:        Time:        0.005        0.002      197.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:      393.774        0.061
+67: Performance:      628.311        0.038
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -167537,14 +167981,14 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.4
+67:        Time:        0.002        0.001      194.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1602.652        0.015
+67: Performance:     1611.877        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (17 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (15 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]:
@@ -167609,9 +168053,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.002      197.0
+67:        Time:        0.005        0.002      197.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:      632.050        0.038
+67: Performance:      641.595        0.037
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 1 MPI thread
@@ -167630,14 +168074,14 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.1
+67:        Time:        0.002        0.001      194.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1636.715        0.015
+67: Performance:     1561.225        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (16 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (15 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]:
@@ -167697,9 +168141,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.007        0.004      193.8
+67:        Time:        0.004        0.002      195.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:      416.144        0.058
+67: Performance:      737.178        0.033
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 67: 
@@ -167715,18 +168159,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 11 % of the run time was spent in pair search,
+67: NOTE: 16 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      193.4
+67:        Time:        0.002        0.001      193.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:      871.125        0.028
+67: Performance:     1519.259        0.016
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (43 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (26 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]:
@@ -167786,9 +168230,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.002      194.3
+67:        Time:        0.004        0.002      195.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:      608.634        0.039
+67: Performance:      731.228        0.033
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 67: 
@@ -167804,18 +168248,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 12 % of the run time was spent in pair search,
+67: NOTE: 16 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.001      193.4
+67:        Time:        0.002        0.001      193.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1124.401        0.021
+67: Performance:     1513.659        0.016
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (47 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (27 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]:
@@ -167875,9 +168319,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.002      195.6
+67:        Time:        0.004        0.002      195.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:      593.964        0.040
+67: Performance:      728.806        0.033
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 67: 
@@ -167893,18 +168337,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 16 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.6
+67:        Time:        0.002        0.001      194.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1362.662        0.018
+67: Performance:     1491.308        0.016
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (34 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (27 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]:
@@ -167964,9 +168408,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      195.0
+67:        Time:        0.004        0.002      195.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      704.068        0.034
+67: Performance:      754.051        0.032
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 67: 
@@ -167982,18 +168426,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 14 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.1
+67:        Time:        0.002        0.001      193.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1417.532        0.017
+67: Performance:     1429.372        0.017
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (29 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (26 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]:
@@ -168053,9 +168497,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      193.3
+67:        Time:        0.004        0.002      195.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:      703.344        0.034
+67: Performance:      742.509        0.032
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 67: 
@@ -168071,18 +168515,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 18 % of the run time was spent in pair search,
+67: NOTE: 15 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.2
+67:        Time:        0.002        0.001      193.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1420.146        0.017
+67: Performance:     1558.460        0.015
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (27 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (26 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]:
@@ -168142,9 +168586,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      195.3
+67:        Time:        0.004        0.002      195.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:      702.462        0.034
+67: Performance:      734.891        0.033
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 67: 
@@ -168160,18 +168604,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 19 % of the run time was spent in pair search,
+67: NOTE: 15 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.2
+67:        Time:        0.002        0.001      194.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1405.566        0.017
+67: Performance:     1544.396        0.016
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (27 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (26 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]:
@@ -168231,9 +168675,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      195.0
+67:        Time:        0.004        0.002      195.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:      699.670        0.034
+67: Performance:      711.057        0.034
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 67: 
@@ -168249,18 +168693,18 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 16 % of the run time was spent in pair search,
+67: NOTE: 18 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.8
+67:        Time:        0.002        0.001      193.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1499.293        0.016
+67: Performance:     1475.945        0.016
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (27 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (26 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]:
@@ -168322,7 +168766,7 @@
 67:                Core t (s)   Wall t (s)        (%)
 67:        Time:        0.004        0.002      195.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:      694.543        0.035
+67: Performance:      746.467        0.032
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 67: 
@@ -168338,13 +168782,13 @@
 67: 
 67: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 67: 
-67: NOTE: 17 % of the run time was spent in pair search,
+67: NOTE: 18 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.2
+67:        Time:        0.002        0.001      194.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1482.337        0.016
+67: Performance:     1466.110        0.016
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -168409,9 +168853,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      195.4
+67:        Time:        0.004        0.002      195.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      717.516        0.033
+67: Performance:      732.793        0.033
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 67: 
@@ -168431,14 +168875,14 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      192.8
+67:        Time:        0.002        0.001      194.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1450.917        0.017
+67: Performance:     1527.168        0.016
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (27 ms)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (26 ms)
 67: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]:
@@ -168498,9 +168942,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      195.1
+67:        Time:        0.004        0.002      195.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:      714.355        0.034
+67: Performance:      724.776        0.033
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 67: 
@@ -168520,9 +168964,9 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.3
+67:        Time:        0.002        0.001      194.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1435.367        0.017
+67: Performance:     1464.367        0.016
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -168587,9 +169031,9 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.002      195.1
+67:        Time:        0.004        0.002      195.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:      733.317        0.033
+67: Performance:      739.478        0.032
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868
 67: 
@@ -168609,15 +169053,15 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.002        0.001      193.0
+67:        Time:        0.002        0.001      194.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1490.586        0.016
+67: Performance:     1432.030        0.017
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 67: 
-67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (27 ms)
-67: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (702 ms total)
+67: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (26 ms)
+67: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (641 ms total)
 67: 
 67: [----------] 2 tests from Angles1/SimpleMdrunTest
 67: [ RUN      ] Angles1/SimpleMdrunTest.WithinTolerances/0
@@ -168674,12 +169118,12 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      195.1
+67:        Time:        0.003        0.001      195.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2912.810        0.008
+67: Performance:     3108.271        0.008
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      5 time    0.020         
Reading energy frame      6 time    0.024         
Reading energy frame      7 time    0.028         
Reading energy frame      8 time    0.032         
Reading energy frame      9 time    0.036         
Reading energy frame     10 time    0.040         
Reading energy frame     11 time    0.044         
Reading energy frame     12 time    0.048         
Reading energy frame     13 time    0.050         
Last energy frame read 13 time    0.050         
-67: [       OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (6 ms)
+67: [       OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (5 ms)
 67: [ RUN      ] Angles1/SimpleMdrunTest.WithinTolerances/1
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]:
@@ -168734,18 +169178,18 @@
 67: Writing final coordinates.
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.002      197.1
+67:        Time:        0.003        0.002      197.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:     2708.747        0.009
+67: Performance:     2750.674        0.009
 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file
 67: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      5 time    0.020         
Reading energy frame      6 time    0.024         
Reading energy frame      7 time    0.028         
Reading energy frame      8 time    0.032         
Reading energy frame      9 time    0.036         
Reading energy frame     10 time    0.040         
Reading energy frame     11 time    0.044         
Reading energy frame     12 time    0.048         
Reading energy frame     13 time    0.050         
Last energy frame read 13 time    0.050         
 67: [       OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (5 ms)
-67: [----------] 2 tests from Angles1/SimpleMdrunTest (12 ms total)
+67: [----------] 2 tests from Angles1/SimpleMdrunTest (11 ms total)
 67: 
 67: [----------] Global test environment tear-down
-67: [==========] 65 tests from 7 test suites ran. (4040 ms total)
+67: [==========] 65 tests from 7 test suites ran. (3978 ms total)
 67: [  PASSED  ] 65 tests.
-67/85 Test #67: MdrunNonIntegratorTests ...................   Passed    4.07 sec
+67/85 Test #67: MdrunNonIntegratorTests ...................   Passed    4.01 sec
 test 68
       Start 68: MdrunTpiTests
 
@@ -168782,7 +169226,7 @@
 68: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] Simple/TpiTest.ReproducesOutput/0 (237 ms)
+68: [       OK ] Simple/TpiTest.ReproducesOutput/0 (229 ms)
 68: [ RUN      ] Simple/TpiTest.ReproducesOutput/1
 68: Generating 1-4 interactions: fudge = 0.5
 68: Number of degrees of freedom in T-Coupling group System is 1308.00
@@ -168810,13 +169254,13 @@
 68: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 68: 
 68: This run will generate roughly 0 Mb of data
-68: [       OK ] Simple/TpiTest.ReproducesOutput/1 (222 ms)
-68: [----------] 2 tests from Simple/TpiTest (460 ms total)
+68: [       OK ] Simple/TpiTest.ReproducesOutput/1 (213 ms)
+68: [----------] 2 tests from Simple/TpiTest (443 ms total)
 68: 
 68: [----------] Global test environment tear-down
-68: [==========] 2 tests from 1 test suite ran. (467 ms total)
+68: [==========] 2 tests from 1 test suite ran. (451 ms total)
 68: [  PASSED  ] 2 tests.
-68/85 Test #68: MdrunTpiTests .............................   Passed    0.48 sec
+68/85 Test #68: MdrunTpiTests .............................   Passed    0.47 sec
 test 69
       Start 69: MdrunMpiTests
 
@@ -168863,16 +169307,16 @@
 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 69: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 69: 
-69: NOTE: 14 % of the run time was spent in domain decomposition,
-69:       19 % of the run time was spent in pair search,
+69: NOTE: 19 % of the run time was spent in domain decomposition,
+69:       9 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.003        0.001      379.4
+69:        Time:        0.002        0.001      377.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:      120.415        0.199
+69: Performance:      162.106        0.148
 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file
-69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 1324572511
+69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1076887617
 69: 
 69: Generated 10 of the 10 non-bonded parameter combinations
 69: 
@@ -168881,7 +169325,7 @@
 69: Excluding 2 bonded neighbours molecule type 'SOL'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MimicTest.OneQuantumMol (13 ms)
+69: [       OK ] MimicTest.OneQuantumMol (12 ms)
 69: [ RUN      ] MimicTest.AllQuantumMol
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]:
@@ -168920,15 +169364,15 @@
 69: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 69: 
 69: NOTE: 17 % of the run time was spent in domain decomposition,
-69:       8 % of the run time was spent in pair search,
+69:       9 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      375.0
+69:        Time:        0.002        0.001      375.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:      155.365        0.154
+69: Performance:      172.279        0.139
 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file
-69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 961443551
+69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -349702161
 69: 
 69: Generated 10 of the 10 non-bonded parameter combinations
 69: 
@@ -168937,7 +169381,7 @@
 69: Excluding 2 bonded neighbours molecule type 'SOL'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MimicTest.AllQuantumMol (11 ms)
+69: [       OK ] MimicTest.AllQuantumMol (10 ms)
 69: [ RUN      ] MimicTest.TwoQuantumMol
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]:
@@ -168976,15 +169420,15 @@
 69: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 69: 
 69: NOTE: 18 % of the run time was spent in domain decomposition,
-69:       8 % of the run time was spent in pair search,
+69:       9 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.002        0.001      374.3
+69:        Time:        0.002        0.000      375.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:      166.807        0.144
+69: Performance:      186.750        0.129
 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file
-69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 2137767935
+69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -274759754
 69: 
 69: Generated 10 of the 10 non-bonded parameter combinations
 69: 
@@ -168993,7 +169437,7 @@
 69: Excluding 2 bonded neighbours molecule type 'SOL'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MimicTest.TwoQuantumMol (10 ms)
+69: [       OK ] MimicTest.TwoQuantumMol (9 ms)
 69: [ RUN      ] MimicTest.BondCuts
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]:
@@ -169031,16 +169475,16 @@
 69: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms.
 69: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 69: 
-69: NOTE: 11 % of the run time was spent in domain decomposition,
-69:       23 % of the run time was spent in pair search,
+69: NOTE: 15 % of the run time was spent in domain decomposition,
+69:       10 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.003        0.001      383.7
+69:        Time:        0.002        0.001      382.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:      113.708        0.211
+69: Performance:      157.389        0.152
 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file
-69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1109495906
+69: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -537034754
 69: 
 69: Generated 2211 of the 2211 non-bonded parameter combinations
 69: 
@@ -169057,8 +169501,8 @@
 69: Note that mdrun will redetermine rlist based on the actual pair-list setup
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MimicTest.BondCuts (27 ms)
-69: [----------] 4 tests from MimicTest (62 ms total)
+69: [       OK ] MimicTest.BondCuts (26 ms)
+69: [----------] 4 tests from MimicTest (59 ms total)
 69: 
 69: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest
 69: Generating 1-4 interactions: fudge = 0.5
@@ -169101,7 +169545,7 @@
 69: 
 69: 
 69: There was 1 NOTE
-69: Setting the LD random seed to -621560101
+69: Setting the LD random seed to -155713569
 69: 
 69: Generated 3 of the 3 non-bonded parameter combinations
 69: 
@@ -169110,7 +169554,7 @@
 69: Excluding 2 bonded neighbours molecule type 'SOL'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: Setting the LD random seed to -1090525449
+69: Setting the LD random seed to -571605273
 69: 
 69: Generated 3 of the 3 non-bonded parameter combinations
 69: 
@@ -169127,7 +169571,7 @@
 69: Note that mdrun will redetermine rlist based on the actual pair-list setup
 69: 
 69: This run will generate roughly 0 Mb of data
-69: Setting the LD random seed to -1955408033
+69: Setting the LD random seed to -1879188749
 69: 
 69: Generated 3 of the 3 non-bonded parameter combinations
 69: 
@@ -169142,7 +169586,7 @@
 69: Estimate for the relative computational load of the PME mesh part: 1.00
 69: 
 69: This run will generate roughly 0 Mb of data
-69: Setting the LD random seed to -627054691
+69: Setting the LD random seed to -413201034
 69: 
 69: Generated 3 of the 3 non-bonded parameter combinations
 69: 
@@ -169183,20 +169627,21 @@
 69: 
 69: 
 69: Dynamic load balancing report:
-69:  DLB was off during the run due to low measured imbalance.
-69:  Average load imbalance: 4.9%.
-69:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-69:  Part of the total run time spent waiting due to load imbalance: 1.9%.
+69:  DLB was turned on during the run due to measured imbalance.
+69:  Average load imbalance: 6.0%.
+69:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+69:  Part of the total run time spent waiting due to load imbalance: 3.0%.
+69:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 69: 
 69: 
-69: NOTE: 20 % of the run time was spent communicating energies,
+69: NOTE: 22 % of the run time was spent communicating energies,
 69:       you might want to increase some nst* mdp options
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.007        0.002      386.8
+69:        Time:        0.006        0.002      386.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:      971.984        0.025
-69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms)
+69: Performance:     1081.755        0.022
+69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (5 ms)
 69: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1
 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
 69: Test configuration is invalid:
@@ -169231,9 +169676,9 @@
 69:       you might want to increase some nst* mdp options
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.005        0.001      376.3
+69:        Time:        0.005        0.001      380.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:     1364.804        0.018
+69: Performance:     1534.768        0.016
 69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (5 ms)
 69: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1
 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
@@ -169267,16 +169712,16 @@
 69: 
 69: Dynamic load balancing report:
 69:  DLB was off during the run due to low measured imbalance.
-69:  Average load imbalance: 2.1%.
+69:  Average load imbalance: 3.5%.
 69:  The balanceable part of the MD step is 5%, load imbalance is computed from this.
-69:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+69:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 69: 
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.054        0.013      398.8
+69:        Time:        0.051        0.013      398.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:      135.195        0.178
-69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (26 ms)
+69: Performance:      141.194        0.170
+69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (25 ms)
 69: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 69: Can not increase nstlist because an NVE ensemble is used
@@ -169296,8 +169741,8 @@
 69:                Core t (s)   Wall t (s)        (%)
 69:        Time:        0.075        0.019      398.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:       96.091        0.250
-69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (27 ms)
+69: Performance:       95.683        0.251
+69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (29 ms)
 69: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2
 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
 69: Test configuration is invalid:
@@ -169322,10 +169767,10 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.051        0.013      398.5
+69:        Time:        0.047        0.012      398.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:      142.019        0.169
-69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (40 ms)
+69: Performance:      152.383        0.157
+69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (38 ms)
 69: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 69: Changing nstlist from 10 to 100, rlist from 1 to 1
@@ -169344,9 +169789,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.075        0.019      398.0
+69:        Time:        0.073        0.018      397.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       96.268        0.249
+69: Performance:       99.114        0.242
 69: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (31 ms)
 69: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped
@@ -169354,7 +169799,7 @@
 69:   Cannot use two separate PME ranks when there are only two ranks total
 69: 
 69: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms)
-69: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (137 ms total)
+69: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (135 ms total)
 69: 
 69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0
@@ -169418,7 +169863,7 @@
 69: Excluding 2 bonded neighbours molecule type 'SOL'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (266 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (238 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -169483,7 +169928,7 @@
 69: Excluding 2 bonded neighbours molecule type 'SOL'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (260 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (230 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -169548,7 +169993,7 @@
 69: turning H bonds into constraints...
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (65 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (61 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -169620,7 +170065,7 @@
 69: turning H bonds into constraints...
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (61 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (56 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -169701,7 +170146,7 @@
 69: Converted   15      Constraints with virtual sites to connections, 7 left
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (11 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -169789,8 +170234,8 @@
 69: Converted   15      Constraints with virtual sites to connections, 7 left
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (12 ms)
-69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (679 ms total)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms)
+69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (609 ms total)
 69: 
 69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0
@@ -169842,7 +170287,7 @@
 69: Excluding 1 bonded neighbours molecule type 'Argon'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -169895,7 +170340,7 @@
 69: Excluding 1 bonded neighbours molecule type 'Argon'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -169993,7 +170438,7 @@
 69: Excluding 3 bonded neighbours molecule type 'Glycine'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (61 ms)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (57 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -170059,7 +170504,7 @@
 69: Excluding 3 bonded neighbours molecule type 'Glycine'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (58 ms)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (57 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -170104,11 +170549,11 @@
 69: Excluding 3 bonded neighbours molecule type 'Glycine'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (54 ms)
-69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (188 ms total)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (52 ms)
+69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (178 ms total)
 69: 
 69: [----------] Global test environment tear-down
-69: [==========] 28 tests from 4 test suites ran. (1125 ms total)
+69: [==========] 28 tests from 4 test suites ran. (1038 ms total)
 69: [  PASSED  ] 22 tests.
 69: [  SKIPPED ] 6 tests, listed below:
 69: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1
@@ -170117,7 +170562,7 @@
 69: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
 69: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2
 69: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
-69/85 Test #69: MdrunMpiTests .............................   Passed    1.15 sec
+69/85 Test #69: MdrunMpiTests .............................   Passed    1.06 sec
 test 70
       Start 70: MdrunMultiSimTests
 
@@ -170219,7 +170664,7 @@
 73: 
 73: 
 73: There were 3 NOTEs
-73: Setting the LD random seed to -481080326
+73: Setting the LD random seed to -2013855873
 73: 
 73: Generated 8 of the 10 non-bonded parameter combinations
 73: 
@@ -170242,7 +170687,7 @@
 73: Estimate for the relative computational load of the PME mesh part: 1.00
 73: 
 73: This run will generate roughly 0 Mb of data
-73: Setting the LD random seed to 1944960990
+73: Setting the LD random seed to -1207992738
 73: 
 73: Generated 8 of the 10 non-bonded parameter combinations
 73: 
@@ -170284,11 +170729,11 @@
 73: Writing final coordinates.
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.047        0.023      199.5
+73:        Time:        0.045        0.023      199.6
 73:                  (ns/day)    (hour/ns)
-73: Performance:       77.783        0.309
+73: Performance:       80.468        0.298
 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file
-73: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (35 ms)
+73: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (31 ms)
 73: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
 73: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 73: Can not increase nstlist because an NVE ensemble is used
@@ -170306,11 +170751,11 @@
 73: Writing final coordinates.
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.047        0.024      199.6
+73:        Time:        0.043        0.022      199.6
 73:                  (ns/day)    (hour/ns)
-73: Performance:       76.718        0.313
+73: Performance:       84.103        0.285
 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file
-73: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (30 ms)
+73: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (26 ms)
 73: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 73: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 73: Test is being skipped because:
@@ -170353,11 +170798,11 @@
 73: 0 steps,      0.0 ps.
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.008        0.004      196.7
+73:        Time:        0.008        0.004      196.9
 73:                  (ns/day)    (hour/ns)
-73: Performance:       20.051        1.197
+73: Performance:       20.504        1.171
 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file
-73: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (18 ms)
+73: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (16 ms)
 73: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 73: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 73: Test is being skipped because:
@@ -170461,9 +170906,9 @@
 73: Writing final coordinates.
 73: 
 73:                Core t (s)   Wall t (s)        (%)
-73:        Time:        0.043        0.022      199.6
+73:        Time:        0.044        0.022      199.6
 73:                  (ns/day)    (hour/ns)
-73: Performance:       83.895        0.286
+73: Performance:       82.077        0.292
 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file
 73: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (27 ms)
 73: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
@@ -170484,10 +170929,10 @@
 73:     Non-GPU build of GROMACS.
 73: 
 73: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms)
-73: [----------] 19 tests from ReproducesEnergies/PmeTest (112 ms total)
+73: [----------] 19 tests from ReproducesEnergies/PmeTest (103 ms total)
 73: 
 73: [----------] Global test environment tear-down
-73: [==========] 19 tests from 1 test suite ran. (140 ms total)
+73: [==========] 19 tests from 1 test suite ran. (118 ms total)
 73: [  PASSED  ] 4 tests.
 73: [  SKIPPED ] 15 tests, listed below:
 73: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
@@ -170505,7 +170950,7 @@
 73: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
 73: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 73: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu
-73/85 Test #73: MdrunMpi1RankPmeTests .....................   Passed    0.16 sec
+73/85 Test #73: MdrunMpi1RankPmeTests .....................   Passed    0.13 sec
 test 74
       Start 74: MdrunMpi2RankPmeTests
 
@@ -170552,7 +170997,7 @@
 74: 
 74: 
 74: There were 3 NOTEs
-74: Setting the LD random seed to -4257
+74: Setting the LD random seed to -1224884481
 74: 
 74: Generated 8 of the 10 non-bonded parameter combinations
 74: 
@@ -170575,7 +171020,7 @@
 74: Estimate for the relative computational load of the PME mesh part: 1.00
 74: 
 74: This run will generate roughly 0 Mb of data
-74: Setting the LD random seed to -841236623
+74: Setting the LD random seed to -537412319
 74: 
 74: Generated 8 of the 10 non-bonded parameter combinations
 74: 
@@ -170619,20 +171064,20 @@
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 10.4%.
+74:  Average load imbalance: 6.9%.
 74:  The balanceable part of the MD step is 9%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+74:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 74: 
 74: 
 74: NOTE: 8 % of the run time was spent communicating energies,
 74:       you might want to increase some nst* mdp options
 74: 
 74:                Core t (s)   Wall t (s)        (%)
-74:        Time:        0.068        0.017      397.9
+74:        Time:        0.067        0.017      397.6
 74:                  (ns/day)    (hour/ns)
-74: Performance:      105.968        0.226
+74: Performance:      107.964        0.222
 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file
-74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (34 ms)
+74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (37 ms)
 74: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 74: Can not increase nstlist because an NVE ensemble is used
@@ -170652,17 +171097,17 @@
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 9.4%.
-74:  The balanceable part of the MD step is 7%, load imbalance is computed from this.
+74:  Average load imbalance: 7.7%.
+74:  The balanceable part of the MD step is 8%, load imbalance is computed from this.
 74:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 74: 
 74: 
 74:                Core t (s)   Wall t (s)        (%)
-74:        Time:        0.067        0.017      394.0
+74:        Time:        0.062        0.016      397.7
 74:                  (ns/day)    (hour/ns)
-74: Performance:      107.125        0.224
+74: Performance:      116.665        0.206
 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file
-74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (29 ms)
+74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (28 ms)
 74: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 74: Test is being skipped because:
@@ -170708,11 +171153,11 @@
 74: 0 steps,      0.0 ps.
 74: 
 74:                Core t (s)   Wall t (s)        (%)
-74:        Time:        0.011        0.003      384.2
+74:        Time:        0.010        0.003      381.2
 74:                  (ns/day)    (hour/ns)
-74: Performance:       29.649        0.809
+74: Performance:       32.858        0.730
 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file
-74: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (24 ms)
+74: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (26 ms)
 74: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 74: Test is being skipped because:
@@ -170750,11 +171195,11 @@
 74: Writing final coordinates.
 74: 
 74:                Core t (s)   Wall t (s)        (%)
-74:        Time:        0.169        0.042      399.1
+74:        Time:        0.088        0.022      398.2
 74:                  (ns/day)    (hour/ns)
-74: Performance:       42.883        0.560
+74: Performance:       82.167        0.292
 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file
-74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (56 ms)
+74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (31 ms)
 74: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto
 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 74: Can not increase nstlist because an NVE ensemble is used
@@ -170772,9 +171217,9 @@
 74: Writing final coordinates.
 74: 
 74:                Core t (s)   Wall t (s)        (%)
-74:        Time:        0.085        0.021      398.4
+74:        Time:        0.086        0.022      398.0
 74:                  (ns/day)    (hour/ns)
-74: Performance:       84.595        0.284
+74: Performance:       84.280        0.285
 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as double precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (28 ms)
 74: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu
@@ -170819,9 +171264,9 @@
 74: 0 steps,      0.0 ps.
 74: 
 74:                Core t (s)   Wall t (s)        (%)
-74:        Time:        0.017        0.004      392.5
+74:        Time:        0.017        0.004      392.3
 74:                  (ns/day)    (hour/ns)
-74: Performance:       19.938        1.204
+74: Performance:       20.106        1.194
 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file
 74: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (28 ms)
 74: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu
@@ -170861,15 +171306,15 @@
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 14.3%.
+74:  Average load imbalance: 14.5%.
 74:  The balanceable part of the MD step is 7%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+74:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 74: 
 74: 
 74:                Core t (s)   Wall t (s)        (%)
-74:        Time:        0.056        0.014      398.6
+74:        Time:        0.056        0.014      398.4
 74:                  (ns/day)    (hour/ns)
-74: Performance:      128.495        0.187
+74: Performance:      128.736        0.186
 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (23 ms)
 74: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
@@ -170892,10 +171337,10 @@
 74:     Non-GPU build of GROMACS.
 74: 
 74: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms)
-74: [----------] 19 tests from ReproducesEnergies/PmeTest (225 ms total)
+74: [----------] 19 tests from ReproducesEnergies/PmeTest (206 ms total)
 74: 
 74: [----------] Global test environment tear-down
-74: [==========] 19 tests from 1 test suite ran. (249 ms total)
+74: [==========] 19 tests from 1 test suite ran. (235 ms total)
 74: [  PASSED  ] 7 tests.
 74: [  SKIPPED ] 12 tests, listed below:
 74: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
@@ -170910,7 +171355,7 @@
 74: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
 74: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 74: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu
-74/85 Test #74: MdrunMpi2RankPmeTests .....................   Passed    0.27 sec
+74/85 Test #74: MdrunMpi2RankPmeTests .....................   Passed    0.26 sec
 test 75
       Start 75: MdrunCoordinationBasicTests1Rank
 
@@ -170965,9 +171410,9 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.002        0.002       98.2
+75:        Time:        0.003        0.003       98.3
 75:                  (ns/day)    (hour/ns)
-75: Performance:      879.331        0.027
+75: Performance:      521.333        0.046
 75: 
 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 75:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -171012,9 +171457,9 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.001        0.001       96.5
+75:        Time:        0.001        0.001       96.4
 75:                  (ns/day)    (hour/ns)
-75: Performance:     2079.174        0.012
+75: Performance:     1380.680        0.017
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 75: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -171074,9 +171519,9 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.001        0.001       95.5
+75:        Time:        0.001        0.001       95.7
 75:                  (ns/day)    (hour/ns)
-75: Performance:     2472.148        0.010
+75: Performance:     1793.477        0.013
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 75: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -171132,9 +171577,9 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.001        0.001       95.8
+75:        Time:        0.001        0.001       96.1
 75:                  (ns/day)    (hour/ns)
-75: Performance:     2322.999        0.010
+75: Performance:     1635.845        0.015
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 75: 
@@ -171190,9 +171635,9 @@
 75: Writing final coordinates.
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.001        0.001       96.0
+75:        Time:        0.001        0.001       95.8
 75:                  (ns/day)    (hour/ns)
-75: Performance:     2258.282        0.011
+75: Performance:     1879.376        0.013
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 75: 
@@ -171250,16 +171695,16 @@
 75:                Core t (s)   Wall t (s)        (%)
 75:        Time:        0.001        0.001       95.8
 75:                  (ns/day)    (hour/ns)
-75: Performance:     2326.508        0.010
+75: Performance:     1926.390        0.012
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
-75: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (26 ms)
-75: [----------] 1 test from BasicPropagators/PeriodicActionsTest (26 ms total)
+75: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (43 ms)
+75: [----------] 1 test from BasicPropagators/PeriodicActionsTest (43 ms total)
 75: 
 75: [----------] Global test environment tear-down
-75: [==========] 1 test from 1 test suite ran. (34 ms total)
+75: [==========] 1 test from 1 test suite ran. (58 ms total)
 75: [  PASSED  ] 1 test.
-75/85 Test #75: MdrunCoordinationBasicTests1Rank ..........   Passed    0.05 sec
+75/85 Test #75: MdrunCoordinationBasicTests1Rank ..........   Passed    0.08 sec
 test 76
       Start 76: MdrunCoordinationBasicTests2Ranks
 
@@ -171319,18 +171764,18 @@
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 1.5%.
-76:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+76:  Average load imbalance: 1.2%.
+76:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 76: 
 76: 
-76: NOTE: 34 % of the run time was spent communicating energies,
+76: NOTE: 33 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.008        0.004      195.7
+76:        Time:        0.008        0.004      195.5
 76:                  (ns/day)    (hour/ns)
-76: Performance:      366.201        0.066
+76: Performance:      372.140        0.064
 76: 
 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 76:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -171380,18 +171825,18 @@
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 2.1%.
-76:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+76:  Average load imbalance: 1.6%.
+76:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.9%.
 76: 
 76: 
-76: NOTE: 29 % of the run time was spent communicating energies,
+76: NOTE: 24 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.005        0.002      192.3
+76:        Time:        0.004        0.002      191.3
 76:                  (ns/day)    (hour/ns)
-76: Performance:      597.362        0.040
+76: Performance:      773.118        0.031
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -171456,18 +171901,18 @@
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 1.8%.
-76:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+76:  Average load imbalance: 1.7%.
+76:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
 76:  Part of the total run time spent waiting due to load imbalance: 0.9%.
 76: 
 76: 
-76: NOTE: 30 % of the run time was spent communicating energies,
+76: NOTE: 26 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.004        0.002      190.0
+76:        Time:        0.003        0.002      189.8
 76:                  (ns/day)    (hour/ns)
-76: Performance:      787.548        0.030
+76: Performance:      886.544        0.027
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 76: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -171528,18 +171973,18 @@
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 0.5%.
-76:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+76:  Average load imbalance: 1.2%.
+76:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 76: 
 76: 
-76: NOTE: 25 % of the run time was spent communicating energies,
+76: NOTE: 32 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.004        0.002      175.7
+76:        Time:        0.004        0.002      192.1
 76:                  (ns/day)    (hour/ns)
-76: Performance:      609.115        0.039
+76: Performance:      719.653        0.033
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 76: 
@@ -171600,18 +172045,18 @@
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 0.7%.
-76:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+76:  Average load imbalance: 0.9%.
+76:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 76: 
 76: 
 76: NOTE: 29 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.003        0.002      191.1
+76:        Time:        0.003        0.001      190.2
 76:                  (ns/day)    (hour/ns)
-76: Performance:      966.974        0.025
+76: Performance:     1033.137        0.023
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 76: 
@@ -171672,27 +172117,27 @@
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 2.3%.
-76:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+76:  Average load imbalance: 1.7%.
+76:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.8%.
 76: 
 76: 
 76: NOTE: 28 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.003        0.002      190.8
+76:        Time:        0.003        0.001      191.3
 76:                  (ns/day)    (hour/ns)
-76: Performance:      959.295        0.025
+76: Performance:      991.565        0.024
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
-76: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (70 ms)
-76: [----------] 1 test from BasicPropagators/PeriodicActionsTest (70 ms total)
+76: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (67 ms)
+76: [----------] 1 test from BasicPropagators/PeriodicActionsTest (67 ms total)
 76: 
 76: [----------] Global test environment tear-down
-76: [==========] 1 test from 1 test suite ran. (85 ms total)
+76: [==========] 1 test from 1 test suite ran. (82 ms total)
 76: [  PASSED  ] 1 test.
-76/85 Test #76: MdrunCoordinationBasicTests2Ranks .........   Passed    0.11 sec
+76/85 Test #76: MdrunCoordinationBasicTests2Ranks .........   Passed    0.10 sec
 test 77
       Start 77: MdrunCoordinationCouplingTests1Rank
 
@@ -171747,9 +172192,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.002        0.002       98.1
+77:        Time:        0.003        0.004       98.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:      609.055        0.039
+77: Performance:      416.989        0.058
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -171796,7 +172241,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       96.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1673.620        0.014
+77: Performance:     1247.589        0.019
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -171851,9 +172296,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.5
+77:        Time:        0.001        0.001       95.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1973.917        0.012
+77: Performance:     1590.652        0.015
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -171909,9 +172354,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.3
+77:        Time:        0.001        0.001       95.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1265.269        0.019
+77: Performance:     1712.227        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 77: 
@@ -171969,7 +172414,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2104.747        0.011
+77: Performance:     1878.230        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 77: 
@@ -172025,12 +172470,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.4
+77:        Time:        0.001        0.001       95.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2192.382        0.011
+77: Performance:     1928.802        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (37 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (51 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -172084,9 +172529,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.0
+77:        Time:        0.001        0.001       96.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1350.415        0.018
+77: Performance:     1535.542        0.016
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -172139,9 +172584,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.9
+77:        Time:        0.001        0.001       96.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2040.607        0.012
+77: Performance:     1535.542        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -172198,7 +172643,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2426.386        0.010
+77: Performance:     2273.282        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -172254,9 +172699,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.5
+77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2171.517        0.011
+77: Performance:     2193.163        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 77: 
@@ -172312,9 +172757,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.1
+77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2350.475        0.010
+77: Performance:     2154.054        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 77: 
@@ -172370,12 +172815,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.2
+77:        Time:        0.001        0.001       96.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2320.374        0.010
+77: Performance:     1644.140        0.015
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (28 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (32 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -172421,9 +172866,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.5
+77:        Time:        0.001        0.001       96.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1227.454        0.020
+77: Performance:     1861.207        0.013
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -172468,9 +172913,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.6
+77:        Time:        0.001        0.001       95.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2220.034        0.011
+77: Performance:     2303.887        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -172517,9 +172962,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.0
+77:        Time:        0.001        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2591.752        0.009
+77: Performance:     2678.519        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -172567,9 +173012,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.2
+77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2364.004        0.010
+77: Performance:     2508.385        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 77: 
@@ -172617,9 +173062,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.0
+77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2387.827        0.010
+77: Performance:     2521.733        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 77: 
@@ -172667,12 +173112,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.1
+77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2428.299        0.010
+77: Performance:     2535.224        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (26 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -172718,9 +173163,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.4
+77:        Time:        0.001        0.001       96.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1906.124        0.013
+77: Performance:     1885.704        0.013
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -172765,9 +173210,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.7
+77:        Time:        0.001        0.001       95.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2210.475        0.011
+77: Performance:     2375.856        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -172814,9 +173259,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.0
+77:        Time:        0.001        0.001       96.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2565.845        0.009
+77: Performance:     2270.768        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -172864,9 +173309,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.2
+77:        Time:        0.001        0.001       95.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2473.141        0.010
+77: Performance:     2520.701        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 77: 
@@ -172914,9 +173359,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.0
+77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2434.055        0.010
+77: Performance:     2524.833        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 77: 
@@ -172964,12 +173409,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.3
+77:        Time:        0.001        0.001       95.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2411.191        0.010
+77: Performance:     2559.449        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (24 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (23 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -173011,9 +173456,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.6
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1948.938        0.012
+77: Performance:     1608.510        0.015
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -173054,9 +173499,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.7
+77:        Time:        0.001        0.001       95.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2214.448        0.011
+77: Performance:     2470.166        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -173109,7 +173554,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2553.085        0.009
+77: Performance:     2775.042        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -173161,9 +173606,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.5
+77:        Time:        0.001        0.001       95.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2179.198        0.011
+77: Performance:     2343.322        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 77: 
@@ -173215,9 +173660,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.4
+77:        Time:        0.001        0.001       95.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2434.055        0.010
+77: Performance:     2315.142        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 77: 
@@ -173269,12 +173714,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.3
+77:        Time:        0.001        0.001       95.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2412.135        0.010
+77: Performance:     2618.187        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (24 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -173324,9 +173769,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.2
+77:        Time:        0.001        0.001       96.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1791.391        0.013
+77: Performance:     2013.266        0.012
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -173375,9 +173820,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.7
+77:        Time:        0.001        0.001       96.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2168.460        0.011
+77: Performance:     1802.397        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -173428,9 +173873,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.2
+77:        Time:        0.000        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2508.385        0.010
+77: Performance:     2800.270        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -173482,9 +173927,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.2
+77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2420.666        0.010
+77: Performance:     2485.112        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 77: 
@@ -173536,9 +173981,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.1
+77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2458.337        0.010
+77: Performance:     2610.421        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 77: 
@@ -173590,12 +174035,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.9
+77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2330.909        0.010
+77: Performance:     2507.364        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (24 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -173637,9 +174082,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.1
+77:        Time:        0.001        0.001       96.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1775.387        0.014
+77: Performance:     1987.930        0.012
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -173680,9 +174125,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.8
+77:        Time:        0.001        0.001       95.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2303.026        0.010
+77: Performance:     2378.608        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -173727,7 +174172,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2555.203        0.009
+77: Performance:     2728.341        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -173771,9 +174216,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.9
+77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2393.393        0.010
+77: Performance:     2603.801        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 77: 
@@ -173817,9 +174262,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.9
+77:        Time:        0.001        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2435.980        0.010
+77: Performance:     2655.428        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 77: 
@@ -173865,10 +174310,10 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2414.026        0.010
+77: Performance:     2633.858        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (24 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -173910,9 +174355,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.5
+77:        Time:        0.001        0.001       96.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1856.719        0.013
+77: Performance:     2078.473        0.012
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -173953,9 +174398,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.7
+77:        Time:        0.001        0.001       95.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2205.726        0.011
+77: Performance:     2490.135        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -173998,9 +174443,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.5
+77:        Time:        0.000        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2475.128        0.010
+77: Performance:     2877.438        0.008
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -174044,9 +174489,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.2
+77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2384.131        0.010
+77: Performance:     2686.696        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 77: 
@@ -174090,9 +174535,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.2
+77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2430.214        0.010
+77: Performance:     2704.387        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 77: 
@@ -174136,12 +174581,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.5
+77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2518.640        0.010
+77: Performance:     2679.684        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (24 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -174188,9 +174633,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.6
+77:        Time:        0.001        0.001       96.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1972.021        0.012
+77: Performance:     2195.507        0.011
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -174236,9 +174681,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.0
+77:        Time:        0.001        0.001       95.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2355.868        0.010
+77: Performance:     2657.719        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -174294,9 +174739,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.1
+77:        Time:        0.000        0.000       95.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2598.310        0.009
+77: Performance:     3037.768        0.008
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -174355,7 +174800,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       95.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2354.067        0.010
+77: Performance:     2792.654        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 77: 
@@ -174412,9 +174857,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.5
+77:        Time:        0.000        0.001       95.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2414.972        0.010
+77: Performance:     2819.494        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 77: 
@@ -174471,12 +174916,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.4
+77:        Time:        0.001        0.001       95.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2518.640        0.010
+77: Performance:     2795.188        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (24 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (23 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -174531,9 +174976,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.1
+77:        Time:        0.001        0.001       96.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1861.769        0.013
+77: Performance:     2130.219        0.011
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -174587,9 +175032,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.5
+77:        Time:        0.001        0.001       95.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2264.924        0.011
+77: Performance:     2543.598        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -174645,9 +175090,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.9
+77:        Time:        0.000        0.001       95.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2624.880        0.009
+77: Performance:     2932.220        0.008
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -174704,9 +175149,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.7
+77:        Time:        0.001        0.001       95.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2477.119        0.010
+77: Performance:     2724.721        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 77: 
@@ -174763,9 +175208,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.1
+77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2457.357        0.010
+77: Performance:     2751.493        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 77: 
@@ -174822,12 +175267,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.1
+77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2442.741        0.010
+77: Performance:     2671.550        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (24 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -174874,9 +175319,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.2
+77:        Time:        0.001        0.001       96.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1906.124        0.013
+77: Performance:     2101.874        0.011
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -174922,9 +175367,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.6
+77:        Time:        0.001        0.001       95.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2300.446        0.010
+77: Performance:     2491.142        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -174972,9 +175417,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.7
+77:        Time:        0.000        0.001       94.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2611.528        0.009
+77: Performance:     2842.914        0.008
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -175023,9 +175468,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.0
+77:        Time:        0.001        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2394.323        0.010
+77: Performance:     2677.355        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 77: 
@@ -175076,7 +175521,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2379.526        0.010
+77: Performance:     2761.360        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 77: 
@@ -175127,10 +175572,10 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2399.920        0.010
+77: Performance:     2636.112        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (24 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -175177,9 +175622,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.4
+77:        Time:        0.001        0.001       96.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1837.338        0.013
+77: Performance:     2080.579        0.012
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -175227,7 +175672,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       95.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2220.034        0.011
+77: Performance:     2494.167        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -175275,9 +175720,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       94.8
+77:        Time:        0.000        0.001       95.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2545.700        0.009
+77: Performance:     2929.431        0.008
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -175326,9 +175771,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.1
+77:        Time:        0.001        0.001       95.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2304.749        0.010
+77: Performance:     2723.516        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 77: 
@@ -175377,9 +175822,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.2
+77:        Time:        0.001        0.001       95.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2344.214        0.010
+77: Performance:     2736.825        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 77: 
@@ -175428,12 +175873,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.1
+77:        Time:        0.001        0.001       95.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2264.092        0.011
+77: Performance:     2707.953        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (24 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -175475,9 +175920,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.0
+77:        Time:        0.001        0.001       97.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1948.322        0.012
+77: Performance:     2214.448        0.011
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -175518,9 +175963,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.7
+77:        Time:        0.001        0.001       96.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2291.035        0.010
+77: Performance:     2530.018        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -175571,9 +176016,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.1
+77:        Time:        0.000        0.001       96.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2562.643        0.009
+77: Performance:     2918.330        0.008
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -175625,9 +176070,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.8
+77:        Time:        0.001        0.001       96.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2370.371        0.010
+77: Performance:     2744.140        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 77: 
@@ -175679,9 +176124,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.9
+77:        Time:        0.001        0.001       96.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2504.306        0.010
+77: Performance:     2750.265        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 77: 
@@ -175733,12 +176178,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.9
+77:        Time:        0.001        0.001       96.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2426.386        0.010
+77: Performance:     2749.038        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (23 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
@@ -175788,9 +176233,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.6
+77:        Time:        0.001        0.001       96.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1815.143        0.013
+77: Performance:     2011.294        0.012
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -175839,9 +176284,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.2
+77:        Time:        0.001        0.001       96.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2173.816        0.011
+77: Performance:     2404.603        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -175892,9 +176337,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.9
+77:        Time:        0.001        0.001       95.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2364.911        0.010
+77: Performance:     2790.124        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -175946,9 +176391,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.6
+77:        Time:        0.001        0.001       95.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2343.322        0.010
+77: Performance:     2631.608        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 77: 
@@ -176000,9 +176445,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.7
+77:        Time:        0.001        0.001       95.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2299.587        0.010
+77: Performance:     2598.310        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 77: 
@@ -176054,12 +176499,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.8
+77:        Time:        0.001        0.001       95.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2338.874        0.010
+77: Performance:     2632.732        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (24 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
@@ -176101,9 +176546,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.8
+77:        Time:        0.001        0.001       96.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1782.064        0.013
+77: Performance:     2086.215        0.012
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -176144,9 +176589,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.0
+77:        Time:        0.001        0.001       96.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2053.531        0.012
+77: Performance:     2426.386        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -176191,7 +176636,7 @@
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       95.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2539.404        0.009
+77: Performance:     2782.563        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -176235,9 +176680,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.6
+77:        Time:        0.001        0.001       96.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2358.573        0.010
+77: Performance:     2561.577        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 77: 
@@ -176281,9 +176726,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.6
+77:        Time:        0.001        0.001       96.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2378.608        0.010
+77: Performance:     2596.120        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 77: 
@@ -176327,12 +176772,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.9
+77:        Time:        0.001        0.001       95.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2448.567        0.010
+77: Performance:     2570.127        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (24 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
@@ -176374,9 +176819,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.8
+77:        Time:        0.001        0.001       96.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1855.042        0.013
+77: Performance:     2074.274        0.012
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -176417,9 +176862,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.2
+77:        Time:        0.001        0.001       96.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2183.833        0.011
+77: Performance:     2413.080        0.010
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -176462,9 +176907,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.1
+77:        Time:        0.001        0.001       96.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2524.833        0.010
+77: Performance:     2818.204        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -176508,9 +176953,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.9
+77:        Time:        0.001        0.001       96.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2337.986        0.010
+77: Performance:     2588.485        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 77: 
@@ -176554,9 +176999,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.0
+77:        Time:        0.001        0.001       96.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2327.387        0.010
+77: Performance:     2603.801        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 77: 
@@ -176600,12 +177045,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.6
+77:        Time:        0.001        0.001       95.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1845.594        0.013
+77: Performance:     2647.440        0.009
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (25 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (23 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -176651,9 +177096,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.9
+77:        Time:        0.001        0.001       98.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1477.715        0.016
+77: Performance:     1651.634        0.015
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -176698,9 +177143,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.5
+77:        Time:        0.001        0.001       97.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1757.659        0.014
+77: Performance:     1962.598        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -176755,9 +177200,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.4
+77:        Time:        0.001        0.001       97.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1873.660        0.013
+77: Performance:     2191.602        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -176813,9 +177258,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.3
+77:        Time:        0.001        0.001       97.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1749.672        0.014
+77: Performance:     2072.878        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 77: 
@@ -176871,9 +177316,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.3
+77:        Time:        0.001        0.001       97.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1791.391        0.013
+77: Performance:     2088.337        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 77: 
@@ -176929,12 +177374,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.2
+77:        Time:        0.001        0.001       97.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1783.611        0.013
+77: Performance:     2126.543        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (26 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (24 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -176988,9 +177433,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.7
+77:        Time:        0.001        0.001       98.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1419.819        0.017
+77: Performance:     1638.456        0.015
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -177043,9 +177488,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.1
+77:        Time:        0.001        0.001       97.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1590.241        0.015
+77: Performance:     1894.984        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -177100,9 +177545,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.6
+77:        Time:        0.001        0.001       97.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1323.720        0.018
+77: Performance:     2100.441        0.011
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -177158,9 +177603,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.4
+77:        Time:        0.001        0.001       97.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1706.536        0.014
+77: Performance:     1980.898        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 77: 
@@ -177216,9 +177661,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.3
+77:        Time:        0.001        0.001       97.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1635.411        0.015
+77: Performance:     1988.571        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 77: 
@@ -177274,12 +177719,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.2
+77:        Time:        0.001        0.001       97.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1658.302        0.014
+77: Performance:     1989.856        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (27 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (24 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -177325,9 +177770,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.8
+77:        Time:        0.001        0.001       98.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1448.870        0.017
+77: Performance:     1629.787        0.015
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -177372,9 +177817,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       97.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1513.288        0.016
+77: Performance:     1881.672        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -177421,9 +177866,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.4
+77:        Time:        0.001        0.001       97.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1789.310        0.013
+77: Performance:     2037.907        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -177471,9 +177916,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.5
+77:        Time:        0.001        0.001       97.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1676.352        0.014
+77: Performance:     1895.567        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 77: 
@@ -177521,9 +177966,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.4
+77:        Time:        0.001        0.001       97.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1665.475        0.014
+77: Performance:     1829.155        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 77: 
@@ -177571,12 +178016,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.5
+77:        Time:        0.001        0.001       97.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1665.025        0.014
+77: Performance:     1523.768        0.016
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (26 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (25 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
@@ -177618,9 +178063,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.6
+77:        Time:        0.001        0.001       97.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1486.630        0.016
+77: Performance:     1596.836        0.015
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -177661,9 +178106,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.3
+77:        Time:        0.001        0.001       96.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1693.401        0.014
+77: Performance:     1832.965        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -177714,9 +178159,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.2
+77:        Time:        0.001        0.001       96.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1954.503        0.012
+77: Performance:     2031.858        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -177768,9 +178213,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       97.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1864.586        0.013
+77: Performance:     1922.782        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 77: 
@@ -177822,9 +178267,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.3
+77:        Time:        0.001        0.001       96.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1875.942        0.013
+77: Performance:     1952.026        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 77: 
@@ -177876,12 +178321,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       97.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1833.510        0.013
+77: Performance:     2012.608        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (26 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (25 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
@@ -177931,9 +178376,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.1
+77:        Time:        0.001        0.001       97.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1481.268        0.016
+77: Performance:     1629.356        0.015
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -177982,9 +178427,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.8
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1563.206        0.015
+77: Performance:     1837.886        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -178034,13 +178479,10 @@
 77: 
 77: Writing final coordinates.
 77: 
-77: NOTE: 20 % of the run time was spent in pair search,
-77:       you might want to increase nstlist (this has no effect on accuracy)
-77: 
 77:                Core t (s)   Wall t (s)        (%)
 77:        Time:        0.001        0.001       96.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1410.715        0.017
+77: Performance:     2072.878        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -178092,9 +178534,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1637.150        0.015
+77: Performance:     1955.123        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 77: 
@@ -178146,9 +178588,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.4
+77:        Time:        0.001        0.001       96.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1660.537        0.014
+77: Performance:     1973.917        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 77: 
@@ -178200,12 +178642,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       97.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1723.725        0.014
+77: Performance:     1947.090        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (27 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (25 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
@@ -178247,9 +178689,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       97.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1485.913        0.016
+77: Performance:     1625.915        0.015
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -178290,9 +178732,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.2
+77:        Time:        0.001        0.001       96.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1680.009        0.014
+77: Performance:     1847.809        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -178335,9 +178777,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.1
+77:        Time:        0.001        0.001       96.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1840.082        0.013
+77: Performance:     2059.710        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -178381,9 +178823,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.6
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1672.257        0.014
+77: Performance:     1966.984        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 77: 
@@ -178426,13 +178868,10 @@
 77: 
 77: Writing final coordinates.
 77: 
-77: NOTE: 20 % of the run time was spent in pair search,
-77:       you might want to increase nstlist (this has no effect on accuracy)
-77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.8
+77:        Time:        0.001        0.001       96.7
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1386.584        0.017
+77: Performance:     1945.860        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 77: 
@@ -178476,12 +178915,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.5
+77:        Time:        0.001        0.001       97.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1649.423        0.015
+77: Performance:     1960.724        0.012
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (26 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (25 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
@@ -178523,9 +178962,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.0
+77:        Time:        0.001        0.001       97.4
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1028.823        0.023
+77: Performance:     1425.733        0.017
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -178566,9 +179005,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.5
+77:        Time:        0.001        0.001       97.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1503.684        0.016
+77: Performance:     1377.285        0.017
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -178619,9 +179058,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.5
+77:        Time:        0.001        0.001       96.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1640.201        0.015
+77: Performance:     1788.271        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -178673,9 +179112,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.1
+77:        Time:        0.001        0.001       97.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1541.304        0.016
+77: Performance:     1727.108        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 77: 
@@ -178727,9 +179166,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.7
+77:        Time:        0.001        0.001       97.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1532.867        0.016
+77: Performance:     1708.903        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 77: 
@@ -178781,12 +179220,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.2
+77:        Time:        0.001        0.001       97.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1538.226        0.016
+77: Performance:     1725.173        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (27 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (25 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
@@ -178834,9 +179273,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.0
+77:        Time:        0.001        0.001       97.6
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1040.114        0.023
+77: Performance:     1170.103        0.021
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -178883,9 +179322,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.8
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1212.238        0.020
+77: Performance:     1302.451        0.018
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -178942,9 +179381,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.8
+77:        Time:        0.001        0.001       97.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1287.750        0.019
+77: Performance:     1410.070        0.017
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -179002,9 +179441,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       97.0
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1001.071        0.024
+77: Performance:     1343.348        0.018
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 77: 
@@ -179062,9 +179501,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.9
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1203.241        0.020
+77: Performance:     1338.387        0.018
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 77: 
@@ -179122,12 +179561,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.3
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1195.303        0.020
+77: Performance:     1325.714        0.018
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (29 ms)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (27 ms)
 77: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
@@ -179169,9 +179608,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.7
+77:        Time:        0.001        0.001       97.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1261.641        0.019
+77: Performance:     1387.521        0.017
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -179212,9 +179651,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.7
+77:        Time:        0.001        0.001       97.2
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1405.886        0.017
+77: Performance:     1565.987        0.015
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -179257,9 +179696,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.5
+77:        Time:        0.001        0.001       96.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1500.754        0.016
+77: Performance:     1740.772        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -179303,9 +179742,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.3
+77:        Time:        0.001        0.001       97.1
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1459.510        0.016
+77: Performance:     1656.964        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 77: 
@@ -179349,9 +179788,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.3
+77:        Time:        0.001        0.001       97.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1419.165        0.017
+77: Performance:     1684.603        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 77: 
@@ -179395,18 +179834,18 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.8
+77:        Time:        0.001        0.001       97.0
 77:                  (ns/day)    (hour/ns)
-77: Performance:     1515.894        0.016
+77: Performance:     1657.410        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
-77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (28 ms)
-77: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (667 ms total)
+77: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (25 ms)
+77: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (652 ms total)
 77: 
 77: [----------] Global test environment tear-down
-77: [==========] 25 tests from 1 test suite ran. (679 ms total)
+77: [==========] 25 tests from 1 test suite ran. (667 ms total)
 77: [  PASSED  ] 25 tests.
-77/85 Test #77: MdrunCoordinationCouplingTests1Rank .......   Passed    0.70 sec
+77/85 Test #77: MdrunCoordinationCouplingTests1Rank .......   Passed    0.69 sec
 test 78
       Start 78: MdrunCoordinationCouplingTests2Ranks
 
@@ -179466,18 +179905,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 0.6%.
-78:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+78:  Average load imbalance: 1.9%.
+78:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 78: 
 78: 
 78: NOTE: 34 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.007        0.003      195.6
+78:        Time:        0.008        0.004      194.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:      430.480        0.056
+78: Performance:      380.989        0.063
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -179527,18 +179966,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.0%.
-78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+78:  Average load imbalance: 1.5%.
+78:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 0.9%.
 78: 
 78: 
 78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      191.1
+78:        Time:        0.003        0.002      191.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:      737.928        0.033
+78: Performance:      808.901        0.030
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -179598,18 +180037,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.8%.
+78:  Average load imbalance: 3.0%.
 78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.3%.
+78:  Part of the total run time spent waiting due to load imbalance: 1.4%.
 78: 
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      188.9
+78:        Time:        0.003        0.002      189.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:      911.398        0.026
+78: Performance:      971.932        0.025
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -179670,18 +180109,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.5%.
-78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+78:  Average load imbalance: 1.1%.
+78:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 78: 
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 24 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      189.4
+78:        Time:        0.004        0.002      191.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:      831.445        0.029
+78: Performance:      793.380        0.030
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 78: 
@@ -179742,18 +180181,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.8%.
-78:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+78:  Average load imbalance: 0.7%.
+78:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 78: 
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      185.0
+78:        Time:        0.003        0.001      189.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:      910.657        0.026
+78: Performance:     1106.329        0.022
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 78: 
@@ -179814,21 +180253,21 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 3.5%.
-78:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.5%.
+78:  Average load imbalance: 3.2%.
+78:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.4%.
 78: 
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      189.0
+78:        Time:        0.002        0.001      187.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:      902.056        0.027
+78: Performance:     1169.215        0.021
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (69 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (66 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -179887,18 +180326,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 3.0%.
-78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.4%.
+78:  Average load imbalance: 1.2%.
+78:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 78: 
 78: 
-78: NOTE: 21 % of the run time was spent communicating energies,
+78: NOTE: 23 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.006        0.003      193.7
+78:        Time:        0.003        0.002      192.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:      504.347        0.048
+78: Performance:      859.938        0.028
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -179956,18 +180395,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 0.4%.
-78:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+78:  Average load imbalance: 1.4%.
+78:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 78: 
 78: 
-78: NOTE: 20 % of the run time was spent communicating energies,
+78: NOTE: 22 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      192.4
+78:        Time:        0.003        0.002      192.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:      693.643        0.035
+78: Performance:      894.460        0.027
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -180027,18 +180466,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 1.4%.
-78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+78:  Average load imbalance: 3.8%.
+78:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.5%.
 78: 
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      190.2
+78:        Time:        0.003        0.002      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1032.444        0.023
+78: Performance:      869.833        0.028
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -180099,22 +180538,18 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.8%.
-78:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.4%.
-78: 
+78:  Average load imbalance: 3.5%.
+78:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.7%.
 78: 
-78: NOTE: 10 % of the run time was spent in domain decomposition,
-78:       3 % of the run time was spent in pair search,
-78:       you might want to increase nstlist (this has no effect on accuracy)
 78: 
-78: NOTE: 32 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      192.6
+78:        Time:        0.002        0.001      190.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:      858.799        0.028
+78: Performance:     1168.882        0.021
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 78: 
@@ -180175,19 +180610,19 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 4.9%.
+78:  Average load imbalance: 5.2%.
 78:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 2.4%.
+78:  Part of the total run time spent waiting due to load imbalance: 2.5%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      187.4
+78:        Time:        0.002        0.001      191.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1074.678        0.022
+78: Performance:     1177.146        0.020
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 78: 
@@ -180248,22 +180683,27 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 5.4%.
-78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 2.8%.
+78:  Average load imbalance: 16.2%.
+78:  The balanceable part of the MD step is 37%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 6.1%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 6.1 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 23 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.2
+78:        Time:        0.003        0.002      193.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1133.191        0.021
+78: Performance:      974.315        0.025
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (57 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (49 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -180313,20 +180753,19 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 3.8%.
+78:  DLB was off during the run due to low measured imbalance.
+78:  Average load imbalance: 3.7%.
 78:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
 78:  Part of the total run time spent waiting due to load imbalance: 2.0%.
-78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 23 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      193.3
+78:        Time:        0.004        0.002      194.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:      956.688        0.025
+78: Performance:      795.685        0.030
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -180376,19 +180815,19 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 5.9%.
-78:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 3.0%.
+78:  Average load imbalance: 6.8%.
+78:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 3.4%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.1
+78:        Time:        0.003        0.001      192.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1199.142        0.020
+78: Performance:     1072.714        0.022
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -180440,19 +180879,19 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 8.5%.
-78:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 4.1%.
+78:  Average load imbalance: 9.2%.
+78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.2%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.1
+78:        Time:        0.002        0.001      192.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1315.242        0.018
+78: Performance:     1254.831        0.019
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -180505,19 +180944,19 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 8.5%.
-78:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 4.0%.
+78:  Average load imbalance: 9.9%.
+78:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.8%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 32 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.6
+78:        Time:        0.003        0.001      193.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1193.567        0.020
+78: Performance:     1058.612        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 78: 
@@ -180570,19 +181009,19 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 9.8%.
+78:  Average load imbalance: 5.3%.
 78:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 4.6%.
+78:  Part of the total run time spent waiting due to load imbalance: 2.5%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.9
+78:        Time:        0.002        0.001      191.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1302.451        0.018
+78: Performance:     1538.802        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 78: 
@@ -180635,22 +181074,27 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 10.1%.
-78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 4.7%.
+78:  Average load imbalance: 18.8%.
+78:  The balanceable part of the MD step is 29%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.4%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.4 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      193.0
+78:        Time:        0.003        0.002      195.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1006.304        0.024
+78: Performance:      908.977        0.026
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (40 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (39 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -180701,9 +181145,9 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 5.9%.
-78:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 3.0%.
+78:  Average load imbalance: 6.7%.
+78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 3.5%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
@@ -180711,9 +181155,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      193.0
+78:        Time:        0.002        0.001      193.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1070.663        0.022
+78: Performance:     1161.719        0.021
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -180762,19 +181206,20 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 0.3%.
-78:  The balanceable part of the MD step is 35%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 8.7%.
+78:  The balanceable part of the MD step is 34%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 3.0%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.2
+78:        Time:        0.003        0.001      194.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1303.416        0.018
+78: Performance:     1051.027        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -180825,19 +181270,29 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 0.6%.
-78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 15.3%.
+78:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 6.6%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+78: 
+78: NOTE: 6.6 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
+78: NOTE: 14 % of the run time was spent in domain decomposition,
+78:       4 % of the run time was spent in pair search,
+78:       you might want to increase nstlist (this has no effect on accuracy)
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 23 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      189.9
+78:        Time:        0.002        0.001      193.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1780.776        0.013
+78: Performance:     1354.870        0.018
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -180890,19 +181345,24 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 10.7%.
+78:  Average load imbalance: 11.3%.
 78:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 5.0%.
+78:  Part of the total run time spent waiting due to load imbalance: 5.3%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.3 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
 78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.5
+78:        Time:        0.002        0.001      192.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1251.263        0.019
+78: Performance:     1298.881        0.018
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 78: 
@@ -180955,24 +181415,24 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 11.2%.
-78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 5.2%.
+78:  Average load imbalance: 11.5%.
+78:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.5%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
-78: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
+78: NOTE: 5.5 % of the available CPU time was lost due to load imbalance
 78:       in the domain decomposition.
 78:       You can consider manually changing the decomposition (option -dd);
 78:       e.g. by using fewer domains along the box dimension in which there is
 78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.8
+78:        Time:        0.002        0.001      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1326.142        0.018
+78: Performance:     1439.559        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 78: 
@@ -181025,22 +181485,27 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 10.1%.
-78:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 3.8%.
+78:  Average load imbalance: 11.3%.
+78:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.3%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.3 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 23 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      192.4
+78:        Time:        0.002        0.001      189.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1116.353        0.021
+78: Performance:     1400.612        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (34 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -181084,13 +181549,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.3
+78:        Time:        0.002        0.001      193.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1438.383        0.017
+78: Performance:     1308.954        0.018
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -181133,13 +181598,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 31 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.5
+78:        Time:        0.002        0.001      192.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1367.805        0.018
+78: Performance:     1518.510        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -181196,9 +181661,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.3
+78:        Time:        0.002        0.001      192.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1578.021        0.015
+78: Performance:     1620.996        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -181252,13 +181717,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.3
+78:        Time:        0.002        0.001      192.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1351.748        0.018
+78: Performance:     1595.182        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 78: 
@@ -181312,13 +181777,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.5
+78:        Time:        0.002        0.001      192.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1507.732        0.016
+78: Performance:     1628.279        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 78: 
@@ -181372,16 +181837,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.1
+78:        Time:        0.002        0.001      191.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1594.976        0.015
+78: Performance:     1618.653        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (34 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (32 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -181433,13 +181898,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 24 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.9
+78:        Time:        0.002        0.001      193.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1146.264        0.021
+78: Performance:     1241.555        0.019
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -181494,9 +181959,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.3
+78:        Time:        0.002        0.001      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1396.960        0.017
+78: Performance:     1450.575        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -181549,13 +182014,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.9
+78:        Time:        0.002        0.001      192.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1509.949        0.016
+78: Performance:     1606.622        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -181609,13 +182074,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
 78:        Time:        0.002        0.001      191.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1558.460        0.015
+78: Performance:     1529.253        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 78: 
@@ -181669,13 +182134,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.2
+78:        Time:        0.002        0.001      192.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1420.965        0.017
+78: Performance:     1500.205        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 78: 
@@ -181735,10 +182200,10 @@
 78:                Core t (s)   Wall t (s)        (%)
 78:        Time:        0.002        0.001      191.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1459.338        0.016
+78: Performance:     1574.391        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (34 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (32 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -181782,13 +182247,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 24 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.1
+78:        Time:        0.002        0.001      193.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1245.949        0.019
+78: Performance:     1211.285        0.020
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -181831,13 +182296,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.4
+78:        Time:        0.002        0.001      192.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1341.155        0.018
+78: Performance:     1497.289        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -181886,9 +182351,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.9
+78:        Time:        0.002        0.001      192.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1579.842        0.015
+78: Performance:     1584.311        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -181934,13 +182399,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 30 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.9
+78:        Time:        0.002        0.001      191.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1468.731        0.016
+78: Performance:     1515.148        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 78: 
@@ -181986,13 +182451,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.7
+78:        Time:        0.002        0.001      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1423.263        0.017
+78: Performance:     1605.785        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 78: 
@@ -182038,16 +182503,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.1
+78:        Time:        0.002        0.001      192.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1409.747        0.017
+78: Performance:     1559.249        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (34 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (32 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -182091,13 +182556,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 24 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.5
+78:        Time:        0.002        0.001      193.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1214.628        0.020
+78: Performance:     1250.628        0.019
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -182140,13 +182605,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.2
+78:        Time:        0.002        0.001      192.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1229.414        0.020
+78: Performance:     1499.658        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -182191,13 +182656,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 34 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.0
+78:        Time:        0.002        0.001      192.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1495.653        0.016
+78: Performance:     1378.517        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -182243,13 +182708,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 32 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.1
+78:        Time:        0.002        0.001      191.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1369.173        0.018
+78: Performance:     1533.058        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 78: 
@@ -182295,13 +182760,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.7
+78:        Time:        0.002        0.001      191.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1458.647        0.016
+78: Performance:     1543.235        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 78: 
@@ -182347,16 +182812,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 36 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.2
+78:        Time:        0.002        0.001      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1401.728        0.017
+78: Performance:     1334.473        0.018
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (35 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (32 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -182405,13 +182870,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 24 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
 78:        Time:        0.002        0.001      193.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1221.129        0.020
+78: Performance:     1347.461        0.018
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -182463,9 +182928,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.7
+78:        Time:        0.002        0.001      192.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1351.156        0.018
+78: Performance:     1526.222        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -182523,13 +182988,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 22 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.2
+78:        Time:        0.002        0.001      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1492.211        0.016
+78: Performance:     1425.239        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -182588,13 +183053,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.6
+78:        Time:        0.002        0.001      192.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1493.296        0.016
+78: Performance:     1592.708        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 78: 
@@ -182653,13 +183118,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.4
+78:        Time:        0.002        0.001      191.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1513.473        0.016
+78: Performance:     1616.742        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 78: 
@@ -182718,16 +183183,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 31 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.6
+78:        Time:        0.002        0.001      193.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1531.153        0.016
+78: Performance:     1318.620        0.018
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (35 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (31 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -182784,13 +183249,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 24 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.5
+78:        Time:        0.002        0.001      193.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1188.386        0.020
+78: Performance:     1309.511        0.018
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -182850,9 +183315,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.0
+78:        Time:        0.002        0.001      192.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1411.523        0.017
+78: Performance:     1511.988        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -182914,9 +183379,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      188.4
+78:        Time:        0.002        0.001      192.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1574.794        0.015
+78: Performance:     1555.902        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -182975,13 +183440,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.9
+78:        Time:        0.002        0.001      191.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1571.580        0.015
+78: Performance:     1603.069        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 78: 
@@ -183040,13 +183505,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 32 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.0
+78:        Time:        0.002        0.001      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1277.336        0.019
+78: Performance:     1473.650        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 78: 
@@ -183109,12 +183574,12 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.9
+78:        Time:        0.002        0.001      191.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1337.079        0.018
+78: Performance:     1547.110        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (34 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (32 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -183167,9 +183632,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.3
+78:        Time:        0.002        0.001      193.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1194.492        0.020
+78: Performance:     1265.919        0.019
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -183217,13 +183682,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.7
+78:        Time:        0.002        0.001      192.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1322.016        0.018
+78: Performance:     1488.965        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -183273,13 +183738,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.4
+78:        Time:        0.002        0.001      191.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1462.629        0.016
+78: Performance:     1557.672        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -183330,13 +183795,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.1
+78:        Time:        0.002        0.001      191.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1435.534        0.017
+78: Performance:     1596.215        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 78: 
@@ -183387,13 +183852,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.9
+78:        Time:        0.002        0.001      191.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1451.601        0.017
+78: Performance:     1516.641        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 78: 
@@ -183444,16 +183909,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.2
+78:        Time:        0.002        0.001      191.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1390.339        0.017
+78: Performance:     1546.140        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (35 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (32 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -183502,13 +183967,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.6
+78:        Time:        0.002        0.001      193.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1220.040        0.020
+78: Performance:     1204.770        0.020
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -183556,13 +184021,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 30 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.0
+78:        Time:        0.002        0.001      193.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1299.155        0.018
+78: Performance:     1275.881        0.019
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -183612,13 +184077,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.3
+78:        Time:        0.002        0.001      189.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1502.217        0.016
+78: Performance:     1409.908        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -183669,13 +184134,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.1
+78:        Time:        0.002        0.001      191.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1457.956        0.016
+78: Performance:     1581.667        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 78: 
@@ -183726,13 +184191,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.6
+78:        Time:        0.002        0.001      192.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1462.455        0.016
+78: Performance:     1434.364        0.017
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 78: 
@@ -183783,16 +184248,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 30 % of the run time was spent communicating energies,
+78: NOTE: 29 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.3
+78:        Time:        0.002        0.001      191.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1448.188        0.017
+78: Performance:     1506.442        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (35 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -183836,13 +184301,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 24 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      193.2
+78:        Time:        0.003        0.001      195.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1256.879        0.019
+78: Performance:     1054.987        0.023
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -183891,7 +184356,7 @@
 78:                Core t (s)   Wall t (s)        (%)
 78:        Time:        0.002        0.001      193.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1435.534        0.017
+78: Performance:     1533.249        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -183944,13 +184409,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 22 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.5
+78:        Time:        0.002        0.001      189.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1728.562        0.014
+78: Performance:     1540.919        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -184004,13 +184469,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.0
+78:        Time:        0.002        0.001      192.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1690.149        0.014
+78: Performance:     1674.757        0.014
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 78: 
@@ -184064,13 +184529,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.1
+78:        Time:        0.002        0.001      192.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1659.643        0.014
+78: Performance:     1687.141        0.014
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 78: 
@@ -184124,16 +184589,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 24 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.7
+78:        Time:        0.002        0.001      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1664.126        0.014
+78: Performance:     1750.417        0.014
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (33 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (32 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
@@ -184185,13 +184650,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 21 % of the run time was spent communicating energies,
+78: NOTE: 22 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      194.3
+78:        Time:        0.002        0.001      194.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1048.255        0.023
+78: Performance:     1172.107        0.020
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -184242,13 +184707,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.8
+78:        Time:        0.002        0.001      193.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1457.266        0.016
+78: Performance:     1515.521        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -184301,13 +184766,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.6
+78:        Time:        0.002        0.001      192.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1529.063        0.016
+78: Performance:     1644.579        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -184365,9 +184830,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.4
+78:        Time:        0.002        0.001      193.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1498.017        0.016
+78: Performance:     1557.082        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 78: 
@@ -184425,9 +184890,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.4
+78:        Time:        0.002        0.001      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1512.916        0.016
+78: Performance:     1608.090        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
 78: 
@@ -184481,16 +184946,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 32 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      193.3
+78:        Time:        0.002        0.001      187.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1303.691        0.018
+78: Performance:     1462.629        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (34 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (32 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
@@ -184534,13 +184999,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 24 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      193.4
+78:        Time:        0.002        0.001      193.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1267.742        0.019
+78: Performance:     1305.625        0.018
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -184583,13 +185048,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      171.0
+78:        Time:        0.002        0.001      187.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1256.239        0.019
+78: Performance:     1323.294        0.018
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -184634,13 +185099,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 26 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.4
+78:        Time:        0.002        0.001      188.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1529.442        0.016
+78: Performance:     1499.840        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -184686,13 +185151,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.2
+78:        Time:        0.002        0.001      192.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1509.764        0.016
+78: Performance:     1551.396        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 78: 
@@ -184738,13 +185203,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      193.1
+78:        Time:        0.002        0.001      192.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1335.920        0.018
+78: Performance:     1605.785        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
 78: 
@@ -184790,16 +185255,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 26 % of the run time was spent communicating energies,
+78: NOTE: 28 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      193.0
+78:        Time:        0.002        0.001      192.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1368.717        0.018
+78: Performance:     1631.729        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (33 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (32 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
@@ -184843,13 +185308,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 25 % of the run time was spent communicating energies,
+78: NOTE: 23 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      193.7
+78:        Time:        0.002        0.001      194.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1234.959        0.019
+78: Performance:     1305.625        0.018
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -184896,9 +185361,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      193.6
+78:        Time:        0.002        0.001      192.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1402.845        0.017
+78: Performance:     1553.744        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -184943,13 +185408,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 27 % of the run time was spent communicating energies,
+78: NOTE: 25 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      192.5
+78:        Time:        0.002        0.001      188.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1510.875        0.016
+78: Performance:     1541.497        0.016
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -185001,7 +185466,7 @@
 78:                Core t (s)   Wall t (s)        (%)
 78:        Time:        0.002        0.001      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1354.423        0.018
+78: Performance:     1568.180        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 78: 
@@ -185047,13 +185512,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 28 % of the run time was spent communicating energies,
+78: NOTE: 27 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.9
+78:        Time:        0.002        0.001      192.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1482.337        0.016
+78: Performance:     1599.116        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
 78: 
@@ -185103,12 +185568,12 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      189.5
+78:        Time:        0.002        0.001      192.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1495.834        0.016
+78: Performance:     1590.036        0.015
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (34 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (31 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -185159,19 +185624,19 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 4.6%.
-78:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 2.6%.
+78:  Average load imbalance: 3.8%.
+78:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 2.0%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 9 % of the run time was spent communicating energies,
+78: NOTE: 14 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      192.4
+78:        Time:        0.004        0.002      194.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:      834.486        0.029
+78: Performance:      719.443        0.033
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -185221,9 +185686,9 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 6.0%.
-78:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 3.5%.
+78:  Average load imbalance: 7.8%.
+78:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 3.9%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
@@ -185231,9 +185696,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      191.7
+78:        Time:        0.003        0.002      193.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:      844.785        0.028
+78: Performance:      967.734        0.025
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -185293,12 +185758,12 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 11.7%.
+78:  Average load imbalance: 12.8%.
 78:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 5.7%.
+78:  Part of the total run time spent waiting due to load imbalance: 6.3%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
-78: NOTE: 5.7 % of the available CPU time was lost due to load imbalance
+78: NOTE: 6.3 % of the available CPU time was lost due to load imbalance
 78:       in the domain decomposition.
 78:       You can consider manually changing the decomposition (option -dd);
 78:       e.g. by using fewer domains along the box dimension in which there is
@@ -185308,9 +185773,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      191.1
+78:        Time:        0.002        0.001      191.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1057.340        0.023
+78: Performance:     1137.795        0.021
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -185371,21 +185836,21 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 11.6%.
-78:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 5.7%.
+78:  Average load imbalance: 14.1%.
+78:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.9%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
-78: NOTE: 5.7 % of the available CPU time was lost due to load imbalance
+78: NOTE: 5.9 % of the available CPU time was lost due to load imbalance
 78:       in the domain decomposition.
 78:       You can consider manually changing the decomposition (option -dd);
 78:       e.g. by using fewer domains along the box dimension in which there is
 78:       considerable inhomogeneity in the simulated system.
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      191.7
+78:        Time:        0.003        0.001      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1034.177        0.023
+78: Performance:      985.380        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 78: 
@@ -185446,8 +185911,8 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 13.1%.
-78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+78:  Average load imbalance: 13.5%.
+78:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
 78:  Part of the total run time spent waiting due to load imbalance: 6.0%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
@@ -185458,9 +185923,9 @@
 78:       considerable inhomogeneity in the simulated system.
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      190.8
+78:        Time:        0.003        0.001      191.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1031.666        0.023
+78: Performance:     1069.084        0.022
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
 78: 
@@ -185521,24 +185986,28 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 12.7%.
+78:  Average load imbalance: 13.4%.
 78:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 5.8%.
+78:  Part of the total run time spent waiting due to load imbalance: 6.2%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
-78: NOTE: 5.8 % of the available CPU time was lost due to load imbalance
+78: NOTE: 6.2 % of the available CPU time was lost due to load imbalance
 78:       in the domain decomposition.
 78:       You can consider manually changing the decomposition (option -dd);
 78:       e.g. by using fewer domains along the box dimension in which there is
 78:       considerable inhomogeneity in the simulated system.
 78: 
+78: NOTE: 11 % of the run time was spent in domain decomposition,
+78:       3 % of the run time was spent in pair search,
+78:       you might want to increase nstlist (this has no effect on accuracy)
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.001      191.1
+78:        Time:        0.003        0.001      191.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1000.828        0.024
+78: Performance:     1026.082        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (35 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -185597,9 +186066,9 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 4.6%.
+78:  Average load imbalance: 5.9%.
 78:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 2.6%.
+78:  Part of the total run time spent waiting due to load imbalance: 3.3%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
@@ -185607,9 +186076,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      193.3
+78:        Time:        0.003        0.002      193.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:      800.441        0.030
+78: Performance:      872.605        0.028
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -185667,19 +186136,19 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 6.6%.
-78:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 3.7%.
+78:  Average load imbalance: 7.7%.
+78:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.2%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 9 % of the run time was spent communicating energies,
+78: NOTE: 11 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      192.7
+78:        Time:        0.003        0.001      192.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:      863.978        0.028
+78: Performance:     1005.565        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -185739,9 +186208,9 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 7.8%.
-78:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 3.8%.
+78:  Average load imbalance: 9.1%.
+78:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.9%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
@@ -185749,9 +186218,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      190.4
+78:        Time:        0.003        0.001      192.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:      888.206        0.027
+78: Performance:     1011.177        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -185812,19 +186281,24 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 9.0%.
+78:  Average load imbalance: 10.1%.
 78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 4.6%.
+78:  Part of the total run time spent waiting due to load imbalance: 5.3%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.3 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 9 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      191.8
+78:        Time:        0.003        0.001      191.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:      925.987        0.026
+78: Performance:      998.071        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 78: 
@@ -185885,19 +186359,24 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 8.7%.
-78:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 4.3%.
+78:  Average load imbalance: 10.0%.
+78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.2%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 10 % of the run time was spent communicating energies,
+78: NOTE: 9 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      191.7
+78:        Time:        0.003        0.002      192.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:      897.653        0.027
+78: Performance:      930.603        0.026
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
 78: 
@@ -185958,22 +186437,27 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 9.2%.
-78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 4.8%.
+78:  Average load imbalance: 10.1%.
+78:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.0%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.0 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 9 % of the run time was spent communicating energies,
+78: NOTE: 11 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      191.5
+78:        Time:        0.003        0.002      192.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:      941.843        0.025
+78: Performance:      889.809        0.027
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (35 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -186024,19 +186508,19 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 5.0%.
+78:  Average load imbalance: 5.9%.
 78:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 2.8%.
+78:  Part of the total run time spent waiting due to load imbalance: 3.3%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 9 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      193.3
+78:        Time:        0.003        0.002      193.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:      833.752        0.029
+78: Performance:      886.735        0.027
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -186086,9 +186570,9 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 6.7%.
-78:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 3.8%.
+78:  Average load imbalance: 9.7%.
+78:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.7%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
@@ -186096,9 +186580,9 @@
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      187.6
+78:        Time:        0.003        0.002      193.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:      895.761        0.027
+78: Performance:      873.224        0.027
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -186151,18 +186635,18 @@
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
 78:  Average load imbalance: 8.9%.
-78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 4.6%.
+78:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.8%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 9 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      192.0
+78:        Time:        0.003        0.001      191.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:      964.250        0.025
+78: Performance:     1032.877        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -186215,19 +186699,24 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 9.6%.
+78:  Average load imbalance: 9.7%.
 78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 5.0%.
+78:  Part of the total run time spent waiting due to load imbalance: 5.1%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.1 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
 78: NOTE: 9 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      189.8
+78:        Time:        0.003        0.002      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:      947.419        0.025
+78: Performance:      969.104        0.025
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 78: 
@@ -186280,19 +186769,19 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 9.2%.
-78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 4.8%.
+78:  Average load imbalance: 9.4%.
+78:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 4.6%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
 78: 
-78: NOTE: 9 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      191.7
+78:        Time:        0.003        0.002      192.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:      924.806        0.026
+78: Performance:      960.791        0.025
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
 78: 
@@ -186345,22 +186834,27 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 9.3%.
-78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 4.8%.
+78:  Average load imbalance: 10.2%.
+78:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 5.4%.
 78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 78: 
+78: NOTE: 5.4 % of the available CPU time was lost due to load imbalance
+78:       in the domain decomposition.
+78:       You can consider manually changing the decomposition (option -dd);
+78:       e.g. by using fewer domains along the box dimension in which there is
+78:       considerable inhomogeneity in the simulated system.
 78: 
-78: NOTE: 9 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      191.8
+78:        Time:        0.003        0.001      192.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:      950.416        0.025
+78: Performance:      998.961        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (35 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
@@ -186404,13 +186898,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 9 % of the run time was spent communicating energies,
+78: NOTE: 11 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      192.0
+78:        Time:        0.003        0.002      192.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:      814.786        0.029
+78: Performance:      902.453        0.027
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -186453,13 +186947,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 12 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.005        0.003      187.1
+78:        Time:        0.003        0.001      190.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:      561.176        0.043
+78: Performance:     1056.524        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -186512,10 +187006,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 10 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      187.8
+78:        Time:        0.003        0.001      190.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:      625.251        0.038
+78: Performance:     1074.585        0.022
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -186569,10 +187066,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 8 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      188.6
+78:        Time:        0.002        0.001      190.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:      624.838        0.038
+78: Performance:     1121.740        0.021
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 78: 
@@ -186626,10 +187126,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 8 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      188.0
+78:        Time:        0.002        0.001      190.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:      646.612        0.037
+78: Performance:     1130.903        0.021
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
 78: 
@@ -186683,13 +187186,16 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 6 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      174.1
+78:        Time:        0.003        0.001      191.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:      608.604        0.039
+78: Performance:      979.972        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (62 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (33 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
@@ -186741,13 +187247,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.005        0.003      190.7
+78:        Time:        0.003        0.002      191.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:      572.572        0.042
+78: Performance:      906.103        0.026
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -186798,13 +187304,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 12 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      191.1
+78:        Time:        0.003        0.001      191.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:      625.473        0.038
+78: Performance:      993.804        0.024
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -186857,13 +187363,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 8 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      188.6
+78:        Time:        0.003        0.002      191.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:      871.803        0.028
+78: Performance:      962.593        0.025
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -186917,13 +187423,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 19 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      188.2
+78:        Time:        0.003        0.002      192.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:      904.706        0.027
+78: Performance:      846.177        0.028
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 78: 
@@ -186977,13 +187483,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 7 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      188.8
+78:        Time:        0.003        0.001      190.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:      919.903        0.026
+78: Performance:     1053.813        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
 78: 
@@ -187037,16 +187543,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 8 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      188.6
+78:        Time:        0.003        0.001      190.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:      840.234        0.029
+78: Performance:     1039.412        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (53 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (35 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
@@ -187090,13 +187596,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 7 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      190.4
+78:        Time:        0.003        0.002      191.5
 78:                  (ns/day)    (hour/ns)
-78: Performance:      732.314        0.033
+78: Performance:      910.455        0.026
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -187139,13 +187645,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 15 % of the run time was spent communicating energies,
+78: NOTE: 11 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      191.0
+78:        Time:        0.003        0.001      190.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:      676.060        0.035
+78: Performance:     1022.845        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -187190,13 +187696,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 8 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      189.8
+78:        Time:        0.003        0.001      190.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:      827.425        0.029
+78: Performance:     1059.614        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -187242,13 +187748,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 9 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      190.1
+78:        Time:        0.003        0.001      190.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:      899.291        0.027
+78: Performance:     1038.623        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 78: 
@@ -187294,13 +187800,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 8 % of the run time was spent communicating energies,
+78: NOTE: 9 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      189.8
+78:        Time:        0.003        0.002      190.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:      884.507        0.027
+78: Performance:      916.210        0.026
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
 78: 
@@ -187346,16 +187852,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 9 % of the run time was spent communicating energies,
+78: NOTE: 10 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.003        0.002      190.2
+78:        Time:        0.003        0.001      190.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:      915.325        0.026
+78: Performance:     1037.748        0.023
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (45 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (35 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
@@ -187399,13 +187905,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 13 % of the run time was spent communicating energies,
+78: NOTE: 14 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      192.3
+78:        Time:        0.004        0.002      194.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:      692.202        0.035
+78: Performance:      637.941        0.038
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -187448,13 +187954,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 17 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.006        0.003      190.6
+78:        Time:        0.003        0.002      192.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:      452.685        0.053
+78: Performance:      822.344        0.029
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -187507,10 +188013,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 15 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.005        0.003      189.3
+78:        Time:        0.003        0.002      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:      537.996        0.045
+78: Performance:      855.876        0.028
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -187564,13 +188073,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 5 % of the run time was spent communicating energies,
+78: NOTE: 17 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.005        0.003      189.4
+78:        Time:        0.004        0.002      193.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:      522.704        0.046
+78: Performance:      730.794        0.033
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 78: 
@@ -187624,10 +188133,13 @@
 78: 
 78: Writing final coordinates.
 78: 
+78: NOTE: 15 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
+78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.006        0.003      190.7
+78:        Time:        0.003        0.002      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:      465.953        0.052
+78: Performance:      847.225        0.028
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
 78: 
@@ -187681,16 +188193,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 6 % of the run time was spent communicating energies,
+78: NOTE: 16 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.005        0.003      189.7
+78:        Time:        0.003        0.002      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:      570.373        0.042
+78: Performance:      819.173        0.029
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (72 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (37 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
@@ -187740,13 +188252,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 7 % of the run time was spent communicating energies,
+78: NOTE: 17 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.007        0.004      193.2
+78:        Time:        0.005        0.003      196.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:      382.325        0.063
+78: Performance:      529.921        0.045
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -187795,13 +188307,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 9 % of the run time was spent communicating energies,
+78: NOTE: 19 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.007        0.004      193.3
+78:        Time:        0.005        0.002      193.9
 78:                  (ns/day)    (hour/ns)
-78: Performance:      417.979        0.057
+78: Performance:      621.874        0.039
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -187860,13 +188372,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 14 % of the run time was spent communicating energies,
+78: NOTE: 19 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.005        0.003      192.6
+78:        Time:        0.005        0.002      194.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:      519.552        0.046
+78: Performance:      621.780        0.039
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -187926,13 +188438,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 13 % of the run time was spent communicating energies,
+78: NOTE: 23 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.005        0.003      192.6
+78:        Time:        0.005        0.003      194.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:      542.449        0.044
+78: Performance:      578.894        0.041
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 78: 
@@ -187992,13 +188504,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 13 % of the run time was spent communicating energies,
+78: NOTE: 19 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.005        0.003      193.7
+78:        Time:        0.005        0.002      193.8
 78:                  (ns/day)    (hour/ns)
-78: Performance:      524.574        0.046
+78: Performance:      618.844        0.039
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
 78: 
@@ -188058,16 +188570,16 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 15 % of the run time was spent communicating energies,
+78: NOTE: 18 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.005        0.003      190.5
+78:        Time:        0.005        0.003      194.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:      529.761        0.045
+78: Performance:      549.734        0.044
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (58 ms)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (42 ms)
 78: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
@@ -188111,13 +188623,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 12 % of the run time was spent communicating energies,
+78: NOTE: 14 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      192.7
+78:        Time:        0.004        0.002      193.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:      674.210        0.036
+78: Performance:      725.501        0.033
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -188160,13 +188672,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 12 % of the run time was spent communicating energies,
+78: NOTE: 15 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      193.1
+78:        Time:        0.004        0.002      192.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:      650.675        0.037
+78: Performance:      807.841        0.030
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -188211,13 +188723,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 11 % of the run time was spent communicating energies,
+78: NOTE: 14 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      193.5
+78:        Time:        0.004        0.002      192.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:      641.729        0.037
+78: Performance:      788.556        0.030
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -188263,13 +188775,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 13 % of the run time was spent communicating energies,
+78: NOTE: 15 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      193.4
+78:        Time:        0.004        0.002      192.2
 78:                  (ns/day)    (hour/ns)
-78: Performance:      662.893        0.036
+78: Performance:      785.890        0.031
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 78: 
@@ -188315,13 +188827,13 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 14 % of the run time was spent communicating energies,
+78: NOTE: 15 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      192.9
+78:        Time:        0.003        0.002      192.4
 78:                  (ns/day)    (hour/ns)
-78: Performance:      786.141        0.031
+78: Performance:      826.814        0.029
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
 78: 
@@ -188367,22 +188879,19 @@
 78: 
 78: Writing final coordinates.
 78: 
-78: NOTE: 14 % of the run time was spent communicating energies,
-78:       you might want to increase some nst* mdp options
-78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      192.8
+78:        Time:        0.002        0.001      189.6
 78:                  (ns/day)    (hour/ns)
-78: Performance:      800.909        0.030
+78: Performance:     1169.881        0.021
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file
-78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (42 ms)
-78: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1061 ms total)
+78: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (37 ms)
+78: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (897 ms total)
 78: 
 78: [----------] Global test environment tear-down
-78: [==========] 25 tests from 1 test suite ran. (1077 ms total)
+78: [==========] 25 tests from 1 test suite ran. (912 ms total)
 78: [  PASSED  ] 25 tests.
-78/85 Test #78: MdrunCoordinationCouplingTests2Ranks ......   Passed    1.10 sec
+78/85 Test #78: MdrunCoordinationCouplingTests2Ranks ......   Passed    0.93 sec
 test 79
       Start 79: MdrunCoordinationConstraintsTests1Rank
 
@@ -188448,7 +188957,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1582.480        0.015
+79: Performance:     1828.612        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -188502,9 +189011,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1810.874        0.013
+79: Performance:     2052.847        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -188568,9 +189077,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2419.715        0.010
+79: Performance:     2536.267        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -188635,9 +189144,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2105.466        0.011
+79: Performance:     2319.501        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 79: 
@@ -188702,9 +189211,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2157.826        0.011
+79: Performance:     2398.985        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 79: 
@@ -188769,12 +189278,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.0
+79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2163.130        0.011
+79: Performance:     2364.911        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1285 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1178 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -188829,9 +189338,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1571.179        0.015
+79: Performance:     1772.323        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -188885,9 +189394,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1902.592        0.013
+79: Performance:     2035.887        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -188943,9 +189452,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.6
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2140.582        0.011
+79: Performance:     2294.448        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -189002,9 +189511,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.8
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2117.770        0.011
+79: Performance:     2154.807        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 79: 
@@ -189061,9 +189570,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1965.102        0.012
+79: Performance:     2325.630        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 79: 
@@ -189120,12 +189629,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2089.754        0.011
+79: Performance:     2200.998        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1291 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1148 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -189180,9 +189689,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1551.787        0.015
+79: Performance:     1797.664        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -189236,9 +189745,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1929.406        0.012
+79: Performance:     2139.838        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -189294,9 +189803,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.8
+79:        Time:        0.001        0.001       94.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1966.984        0.012
+79: Performance:     2409.305        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -189353,9 +189862,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2198.642        0.011
+79: Performance:     2195.507        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 79: 
@@ -189414,7 +189923,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2074.274        0.012
+79: Performance:     2264.924        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 79: 
@@ -189471,12 +189980,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2191.602        0.011
+79: Performance:     2204.937        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1346 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1196 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -189529,7 +190038,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1668.181        0.014
+79: Performance:     1854.483        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -189579,9 +190088,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1984.727        0.012
+79: Performance:     2223.238        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -189641,9 +190150,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.0
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2372.196        0.010
+79: Performance:     2423.522        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -189704,9 +190213,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2128.012        0.011
+79: Performance:     2365.819        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 79: 
@@ -189767,9 +190276,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2145.054        0.011
+79: Performance:     2321.249        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 79: 
@@ -189830,12 +190339,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.0
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2091.882        0.011
+79: Performance:     2353.168        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1277 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1178 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -189886,9 +190395,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.1
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1603.486        0.015
+79: Performance:     1818.894        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -189938,9 +190447,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       92.9
+79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1788.790        0.013
+79: Performance:     2071.484        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -189992,9 +190501,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2035.887        0.012
+79: Performance:     2478.115        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -190047,9 +190556,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.0
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2037.233        0.012
+79: Performance:     2257.455        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 79: 
@@ -190102,9 +190611,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2206.516        0.011
+79: Performance:     2304.749        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 79: 
@@ -190157,12 +190666,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.8
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1990.499        0.012
+79: Performance:     2160.096        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1318 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1184 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -190213,9 +190722,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.1
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1563.602        0.015
+79: Performance:     1848.363        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -190267,7 +190776,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1956.987        0.012
+79: Performance:     2169.223        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -190319,9 +190828,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2258.282        0.011
+79: Performance:     2370.371        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -190376,7 +190885,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2059.710        0.012
+79: Performance:     2245.933        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 79: 
@@ -190429,9 +190938,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2132.431        0.011
+79: Performance:     2228.063        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 79: 
@@ -190484,12 +190993,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2109.792        0.011
+79: Performance:     2289.332        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1262 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1203 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -190542,7 +191051,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1621.636        0.015
+79: Performance:     1698.537        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -190592,9 +191101,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.4
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1783.095        0.013
+79: Performance:     2043.315        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -190654,9 +191163,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2041.284        0.012
+79: Performance:     2209.682        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -190717,9 +191226,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2009.326        0.012
+79: Performance:     2116.315        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 79: 
@@ -190780,9 +191289,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1973.284        0.012
+79: Performance:     2026.511        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 79: 
@@ -190843,12 +191352,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2009.326        0.012
+79: Performance:     2161.612        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1259 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1250 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -190899,9 +191408,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1530.582        0.016
+79: Performance:     1673.620        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -190953,7 +191462,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1738.807        0.014
+79: Performance:     1943.405        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -191007,7 +191516,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2058.334        0.012
+79: Performance:     2154.807        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -191060,9 +191569,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.1
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2029.850        0.012
+79: Performance:     1999.544        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 79: 
@@ -191115,9 +191624,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.1
+79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2064.542        0.012
+79: Performance:     2011.951        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 79: 
@@ -191170,12 +191679,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.1
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1944.632        0.012
+79: Performance:     1906.714        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1238 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1258 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -191226,9 +191735,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1514.404        0.016
+79: Performance:     1611.455        0.015
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -191280,7 +191789,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1753.157        0.014
+79: Performance:     1948.938        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -191334,7 +191843,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1940.956        0.012
+79: Performance:     2145.801        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -191387,9 +191896,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.1
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1882.247        0.013
+79: Performance:     1912.634        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 79: 
@@ -191444,7 +191953,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2052.847        0.012
+79: Performance:     1939.123        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 79: 
@@ -191497,12 +192006,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.0
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2008.671        0.012
+79: Performance:     2023.848        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1240 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1261 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -191559,7 +192068,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       98.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1269.179        0.019
+79: Performance:     1350.119        0.018
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -191615,7 +192124,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1484.123        0.016
+79: Performance:     1504.786        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -191679,9 +192188,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.2
+79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1699.943        0.014
+79: Performance:     1599.323        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -191746,9 +192255,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.7
+79:        Time:        0.001        0.001       97.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1579.234        0.015
+79: Performance:     1544.783        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 79: 
@@ -191813,9 +192322,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.6
+79:        Time:        0.001        0.001       97.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1563.602        0.015
+79: Performance:     1652.520        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 79: 
@@ -191880,12 +192389,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.7
+79:        Time:        0.001        0.001       97.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1657.856        0.014
+79: Performance:     1674.985        0.014
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1230 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1259 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -191940,9 +192449,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       97.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1282.121        0.019
+79: Performance:     1265.789        0.019
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -191996,9 +192505,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.8
+79:        Time:        0.001        0.001       97.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1414.278        0.017
+79: Performance:     1498.928        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -192056,7 +192565,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1623.773        0.015
+79: Performance:     1620.356        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -192113,9 +192622,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.8
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1553.352        0.015
+79: Performance:     1491.669        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 79: 
@@ -192172,9 +192681,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.8
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1396.327        0.017
+79: Performance:     1477.006        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 79: 
@@ -192231,12 +192740,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.7
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1469.607        0.016
+79: Performance:     1529.063        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1191 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1263 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -192287,9 +192796,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.3
+79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1340.134        0.018
+79: Performance:     1317.774        0.018
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -192339,9 +192848,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.6
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1445.470        0.017
+79: Performance:     1475.945        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -192401,9 +192910,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.6
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1524.522        0.016
+79: Performance:     1677.265        0.014
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -192466,7 +192975,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1549.055        0.015
+79: Performance:     1478.779        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 79: 
@@ -192529,7 +193038,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1563.999        0.015
+79: Performance:     1563.602        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 79: 
@@ -192590,12 +193099,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       97.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1522.262        0.016
+79: Performance:     1569.978        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1207 ms)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1260 ms)
 79: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -192646,9 +193155,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.2
+79:        Time:        0.001        0.001       97.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1294.242        0.019
+79: Performance:     1304.381        0.018
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -192698,9 +193207,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       97.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1448.188        0.017
+79: Performance:     1438.719        0.017
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -192752,9 +193261,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.6
+79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1594.357        0.015
+79: Performance:     1637.585        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -192807,9 +193316,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1572.382        0.015
+79: Performance:     1496.379        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 79: 
@@ -192862,9 +193371,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.0
+79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1564.397        0.015
+79: Performance:     1485.554        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 79: 
@@ -192917,18 +193426,18 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1517.014        0.016
+79: Performance:     1527.546        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
-79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1191 ms)
-79: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (16341 ms total)
+79: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1255 ms)
+79: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (15900 ms total)
 79: 
 79: [----------] Global test environment tear-down
-79: [==========] 13 tests from 1 test suite ran. (16349 ms total)
+79: [==========] 13 tests from 1 test suite ran. (15915 ms total)
 79: [  PASSED  ] 13 tests.
-79/85 Test #79: MdrunCoordinationConstraintsTests1Rank ....   Passed   16.36 sec
+79/85 Test #79: MdrunCoordinationConstraintsTests1Rank ....   Passed   15.94 sec
 test 80
       Start 80: MdrunCoordinationConstraintsTests2Ranks
 
@@ -192997,18 +193506,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 7.8%.
-80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 3.9%.
+80:  Average load imbalance: 8.4%.
+80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.3%.
 80: 
 80: 
 80: NOTE: 22 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      194.0
+80:        Time:        0.003        0.001      194.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      978.804        0.025
+80: Performance:     1040.993        0.023
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -193067,23 +193576,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 12.5%.
-80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 5.8%.
+80:  Average load imbalance: 8.0%.
+80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.0%.
 80: 
-80: NOTE: 5.8 % of the available CPU time was lost due to load imbalance
-80:       in the domain decomposition.
-80:       You can consider manually changing the decomposition (option -dd);
-80:       e.g. by using fewer domains along the box dimension in which there is
-80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 24 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.8
+80:        Time:        0.002        0.001      192.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1104.643        0.022
+80: Performance:     1398.704        0.017
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -193152,11 +193656,11 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 17.2%.
-80:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 7.3%.
+80:  Average load imbalance: 17.6%.
+80:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 7.6%.
 80: 
-80: NOTE: 7.3 % of the available CPU time was lost due to load imbalance
+80: NOTE: 7.6 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
@@ -193170,9 +193674,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.6
+80:        Time:        0.002        0.001      192.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1286.674        0.019
+80: Performance:     1318.620        0.018
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -193242,11 +193746,11 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 19.7%.
-80:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 7.7%.
+80:  Average load imbalance: 19.5%.
+80:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 7.9%.
 80: 
-80: NOTE: 7.7 % of the available CPU time was lost due to load imbalance
+80: NOTE: 7.9 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
@@ -193256,13 +193760,13 @@
 80:       5 % of the run time was spent in pair search,
 80:       you might want to increase nstlist (this has no effect on accuracy)
 80: 
-80: NOTE: 20 % of the run time was spent communicating energies,
+80: NOTE: 21 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.6
+80:        Time:        0.002        0.001      192.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1274.562        0.019
+80: Performance:     1344.521        0.018
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 80: 
@@ -193332,11 +193836,11 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 20.1%.
+80:  Average load imbalance: 19.3%.
 80:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 8.1%.
+80:  Part of the total run time spent waiting due to load imbalance: 7.7%.
 80: 
-80: NOTE: 8.1 % of the available CPU time was lost due to load imbalance
+80: NOTE: 7.7 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
@@ -193350,9 +193854,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.7
+80:        Time:        0.002        0.001      192.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1314.961        0.018
+80: Performance:     1313.000        0.018
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
 80: 
@@ -193422,30 +193926,26 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 19.2%.
-80:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 7.7%.
+80:  Average load imbalance: 19.5%.
+80:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 8.0%.
 80: 
-80: NOTE: 7.7 % of the available CPU time was lost due to load imbalance
+80: NOTE: 8.0 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
 80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 10 % of the run time was spent in domain decomposition,
-80:       5 % of the run time was spent in pair search,
-80:       you might want to increase nstlist (this has no effect on accuracy)
-80: 
-80: NOTE: 20 % of the run time was spent communicating energies,
+80: NOTE: 21 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.9
+80:        Time:        0.002        0.001      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1277.469        0.019
+80: Performance:     1301.213        0.018
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1421 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1419 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -193505,23 +194005,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 12.0%.
-80:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 6.0%.
+80:  Average load imbalance: 10.1%.
+80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.9%.
 80: 
-80: NOTE: 6.0 % of the available CPU time was lost due to load imbalance
-80:       in the domain decomposition.
-80:       You can consider manually changing the decomposition (option -dd);
-80:       e.g. by using fewer domains along the box dimension in which there is
-80:       considerable inhomogeneity in the simulated system.
 80: 
 80: NOTE: 21 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      193.0
+80:        Time:        0.003        0.001      193.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      942.275        0.025
+80: Performance:      983.649        0.024
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -193580,11 +194075,11 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 12.7%.
+80:  Average load imbalance: 12.6%.
 80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 6.1%.
+80:  Part of the total run time spent waiting due to load imbalance: 6.0%.
 80: 
-80: NOTE: 6.1 % of the available CPU time was lost due to load imbalance
+80: NOTE: 6.0 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
@@ -193594,9 +194089,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.4
+80:        Time:        0.003        0.001      193.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1132.983        0.021
+80: Performance:     1135.070        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -193657,11 +194152,11 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 13.8%.
-80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 6.3%.
+80:  Average load imbalance: 15.7%.
+80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 7.2%.
 80: 
-80: NOTE: 6.3 % of the available CPU time was lost due to load imbalance
+80: NOTE: 7.2 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
@@ -193671,9 +194166,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.6
+80:        Time:        0.002        0.001      192.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1153.021        0.021
+80: Performance:     1220.403        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -193735,11 +194230,11 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 15.4%.
+80:  Average load imbalance: 16.0%.
 80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 7.0%.
+80:  Part of the total run time spent waiting due to load imbalance: 7.2%.
 80: 
-80: NOTE: 7.0 % of the available CPU time was lost due to load imbalance
+80: NOTE: 7.2 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
@@ -193749,9 +194244,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.6
+80:        Time:        0.002        0.001      192.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1154.210        0.021
+80: Performance:     1197.511        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 80: 
@@ -193813,23 +194308,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 15.6%.
+80:  Average load imbalance: 16.1%.
 80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 7.0%.
+80:  Part of the total run time spent waiting due to load imbalance: 7.3%.
 80: 
-80: NOTE: 7.0 % of the available CPU time was lost due to load imbalance
+80: NOTE: 7.3 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
 80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 23 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
 80:        Time:        0.002        0.001      192.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1146.904        0.021
+80: Performance:     1211.404        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
 80: 
@@ -193891,8 +194386,8 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 16.1%.
-80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Average load imbalance: 15.8%.
+80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
 80:  Part of the total run time spent waiting due to load imbalance: 7.3%.
 80: 
 80: NOTE: 7.3 % of the available CPU time was lost due to load imbalance
@@ -193901,16 +194396,16 @@
 80:       e.g. by using fewer domains along the box dimension in which there is
 80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.7
+80:        Time:        0.002        0.001      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1152.806        0.021
+80: Performance:     1179.738        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1434 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1443 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -193969,19 +194464,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.8%.
-80:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 11.2%.
+80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 5.5%.
 80: 
+80: NOTE: 5.5 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 24 % of the run time was spent communicating energies,
+80: NOTE: 21 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.005        0.003      192.3
+80:        Time:        0.003        0.002      194.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      524.105        0.046
+80: Performance:      955.205        0.025
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -194040,8 +194540,8 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 12.6%.
-80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+80:  Average load imbalance: 12.5%.
+80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
 80:  Part of the total run time spent waiting due to load imbalance: 6.0%.
 80: 
 80: NOTE: 6.0 % of the available CPU time was lost due to load imbalance
@@ -194050,13 +194550,13 @@
 80:       e.g. by using fewer domains along the box dimension in which there is
 80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 23 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      193.4
+80:        Time:        0.002        0.001      193.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1148.400        0.021
+80: Performance:     1145.944        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -194117,23 +194617,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 14.6%.
-80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 6.5%.
+80:  Average load imbalance: 15.3%.
+80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 7.1%.
 80: 
-80: NOTE: 6.5 % of the available CPU time was lost due to load imbalance
+80: NOTE: 7.1 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
 80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 23 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.1
+80:        Time:        0.002        0.001      193.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1108.419        0.022
+80: Performance:     1208.196        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -194194,19 +194694,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 3.4%.
-80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.6%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 14.8%.
+80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 6.8%.
 80: 
+80: NOTE: 6.8 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 23 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      189.5
+80:        Time:        0.002        0.001      190.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:      719.948        0.033
+80: Performance:     1190.683        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 80: 
@@ -194268,27 +194773,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 14.7%.
-80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 6.5%.
+80:  Average load imbalance: 18.7%.
+80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 8.3%.
 80: 
-80: NOTE: 6.5 % of the available CPU time was lost due to load imbalance
+80: NOTE: 8.3 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
 80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 10 % of the run time was spent in domain decomposition,
-80:       5 % of the run time was spent in pair search,
-80:       you might want to increase nstlist (this has no effect on accuracy)
-80: 
 80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
 80:        Time:        0.003        0.001      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1131.526        0.021
+80: Performance:     1132.462        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
 80: 
@@ -194350,11 +194851,11 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 14.6%.
-80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 6.4%.
+80:  Average load imbalance: 15.2%.
+80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 7.0%.
 80: 
-80: NOTE: 6.4 % of the available CPU time was lost due to load imbalance
+80: NOTE: 7.0 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
@@ -194364,12 +194865,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      192.5
+80:        Time:        0.002        0.001      192.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1068.713        0.022
+80: Performance:     1197.394        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1557 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1438 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -194422,13 +194923,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 7 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.5
+80:        Time:        0.003        0.001      194.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      979.972        0.024
+80: Performance:     1027.365        0.023
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -194484,9 +194985,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      192.8
+80:        Time:        0.002        0.001      193.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1109.317        0.022
+80: Performance:     1176.696        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -194552,9 +195053,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.6
+80:        Time:        0.002        0.001      192.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1224.648        0.020
+80: Performance:     1306.733        0.018
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -194621,9 +195122,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.2
+80:        Time:        0.002        0.001      192.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1199.376        0.020
+80: Performance:     1282.789        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 80: 
@@ -194690,9 +195191,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.8
+80:        Time:        0.002        0.001      192.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1148.936        0.021
+80: Performance:     1207.841        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
 80: 
@@ -194759,12 +195260,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.1
+80:        Time:        0.002        0.001      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1237.315        0.019
+80: Performance:     1230.028        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1512 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1422 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -194817,13 +195318,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 7 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      193.4
+80:        Time:        0.003        0.001      193.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      956.837        0.025
+80: Performance:      996.215        0.024
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -194879,9 +195380,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      192.7
+80:        Time:        0.002        0.001      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1121.842        0.021
+80: Performance:     1189.993        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -194935,13 +195436,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 8 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.4
+80:        Time:        0.002        0.001      192.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1183.023        0.020
+80: Performance:     1275.221        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -195000,9 +195501,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.0
+80:        Time:        0.002        0.001      192.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1187.470        0.020
+80: Performance:     1180.982        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 80: 
@@ -195061,9 +195562,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.0
+80:        Time:        0.002        0.001      192.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1187.241        0.020
+80: Performance:     1153.993        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
 80: 
@@ -195118,16 +195619,16 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 8 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.1
+80:        Time:        0.002        0.001      192.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1153.237        0.021
+80: Performance:     1135.070        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1506 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1435 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -195184,9 +195685,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.6
+80:        Time:        0.003        0.001      190.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1008.280        0.024
+80: Performance:     1020.980        0.024
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -195242,9 +195743,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      192.8
+80:        Time:        0.002        0.001      193.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1129.866        0.021
+80: Performance:     1184.616        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -195302,9 +195803,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.1
+80:        Time:        0.002        0.001      192.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1249.740        0.019
+80: Performance:     1265.399        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -195359,13 +195860,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 8 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      192.1
+80:        Time:        0.002        0.001      192.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1123.581        0.021
+80: Performance:     1188.042        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 80: 
@@ -195420,13 +195921,10 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 8 % of the run time was spent communicating energies,
-80:       you might want to increase some nst* mdp options
-80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.9
+80:        Time:        0.002        0.001      189.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1168.217        0.021
+80: Performance:     1664.126        0.014
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
 80: 
@@ -195481,13 +195979,16 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      187.4
+80:        Time:        0.002        0.001      192.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1524.522        0.016
+80: Performance:     1231.749        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1540 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1442 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -195540,10 +196041,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 7 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.7
+80:        Time:        0.003        0.002      194.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1218.833        0.020
+80: Performance:      975.240        0.025
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -195595,10 +196099,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.0
+80:        Time:        0.003        0.001      194.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1588.396        0.015
+80: Performance:     1092.691        0.022
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -195661,9 +196168,9 @@
 80: Writing final coordinates.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.5
+80:        Time:        0.002        0.001      193.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1734.890        0.014
+80: Performance:     1239.930        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -195727,9 +196234,9 @@
 80: Writing final coordinates.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.1
+80:        Time:        0.002        0.001      193.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1121.127        0.021
+80: Performance:     1155.942        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 80: 
@@ -195793,9 +196300,9 @@
 80: Writing final coordinates.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      190.6
+80:        Time:        0.002        0.001      193.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      751.384        0.032
+80: Performance:     1220.282        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
 80: 
@@ -195859,12 +196366,12 @@
 80: Writing final coordinates.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.3
+80:        Time:        0.002        0.001      193.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1130.488        0.021
+80: Performance:     1190.568        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1577 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1434 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -195921,9 +196428,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      194.3
+80:        Time:        0.003        0.002      194.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      909.179        0.026
+80: Performance:      965.308        0.025
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -195975,13 +196482,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 7 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      194.1
+80:        Time:        0.003        0.001      193.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:      999.934        0.024
+80: Performance:     1033.050        0.023
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -196035,13 +196542,10 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 7 % of the run time was spent communicating energies,
-80:       you might want to increase some nst* mdp options
-80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.5
+80:        Time:        0.002        0.001      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1041.520        0.023
+80: Performance:     1634.977        0.015
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -196096,13 +196600,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 7 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.1
+80:        Time:        0.003        0.001      193.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1085.280        0.022
+80: Performance:     1070.663        0.022
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 80: 
@@ -196157,13 +196661,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 7 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.4
+80:        Time:        0.003        0.001      193.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1041.168        0.023
+80: Performance:     1054.806        0.023
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
 80: 
@@ -196218,13 +196722,16 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 7 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.6
+80:        Time:        0.003        0.001      194.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1580.045        0.015
+80: Performance:     1096.581        0.022
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1504 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1442 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -196281,9 +196788,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      194.2
+80:        Time:        0.003        0.002      194.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      920.660        0.026
+80: Performance:      963.798        0.025
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -196339,9 +196846,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.8
+80:        Time:        0.003        0.001      193.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1016.516        0.024
+80: Performance:     1024.716        0.023
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -196395,13 +196902,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 7 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.7
+80:        Time:        0.003        0.001      194.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1083.848        0.022
+80: Performance:     1084.039        0.022
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -196456,11 +196963,11 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 7 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.7
+80:        Time:        0.003        0.001      192.4
 80:                  (ns/day)    (hour/ns)
 80: Performance:     1031.234        0.023
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
@@ -196517,13 +197024,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 8 % of the run time was spent communicating energies,
+80: NOTE: 7 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      193.7
+80:        Time:        0.003        0.001      194.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1055.077        0.023
+80: Performance:     1125.737        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
 80: 
@@ -196578,13 +197085,16 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.3
+80:        Time:        0.003        0.001      193.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1437.041        0.017
+80: Performance:     1100.696        0.022
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1496 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1433 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -196643,19 +197153,19 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.6%.
-80:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 7.7%.
+80:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.3%.
 80: 
 80: 
-80: NOTE: 5 % of the run time was spent communicating energies,
+80: NOTE: 11 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.6
+80:        Time:        0.004        0.002      193.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      919.629        0.026
+80: Performance:      716.348        0.034
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -196714,18 +197224,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 8.3%.
-80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.6%.
+80:  Average load imbalance: 10.5%.
+80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 5.5%.
 80: 
+80: NOTE: 5.5 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 9 % of the run time was spent communicating energies,
+80: NOTE: 11 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      192.7
+80:        Time:        0.004        0.002      193.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:      887.694        0.027
+80: Performance:      767.341        0.031
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -196793,16 +197308,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.0%.
-80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 14.5%.
+80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 7.0%.
+80: 
+80: NOTE: 7.0 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
+80: NOTE: 7 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.6
+80:        Time:        0.003        0.002      192.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1212.238        0.020
+80: Performance:      868.178        0.028
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -196872,15 +197395,20 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 9.2%.
-80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 4.7%.
+80:  Average load imbalance: 15.7%.
+80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 7.4%.
 80: 
+80: NOTE: 7.4 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      190.9
+80:        Time:        0.003        0.002      192.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1011.592        0.024
+80: Performance:      892.258        0.027
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 80: 
@@ -196949,16 +197477,21 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.8%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 16.0%.
 80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+80:  Part of the total run time spent waiting due to load imbalance: 7.6%.
 80: 
+80: NOTE: 7.6 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.8
+80:        Time:        0.003        0.002      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1171.216        0.020
+80: Performance:      908.843        0.026
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
 80: 
@@ -197027,19 +197560,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.7%.
-80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.3%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 15.3%.
+80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 7.0%.
 80: 
+80: NOTE: 7.0 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.8
+80:        Time:        0.003        0.002      192.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1189.993        0.020
+80: Performance:      851.322        0.028
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1649 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1434 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -197098,19 +197636,19 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.7%.
-80:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+80:  DLB got disabled because it was unsuitable to use.
+80:  Average load imbalance: 7.9%.
+80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 4.4%.
 80: 
 80: 
-80: NOTE: 6 % of the run time was spent communicating energies,
+80: NOTE: 11 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      191.7
+80:        Time:        0.004        0.002      193.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:      878.453        0.027
+80: Performance:      703.987        0.034
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -197169,11 +197707,11 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 10.1%.
-80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 5.5%.
+80:  Average load imbalance: 10.3%.
+80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 5.7%.
 80: 
-80: NOTE: 5.5 % of the available CPU time was lost due to load imbalance
+80: NOTE: 5.7 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
@@ -197183,9 +197721,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      193.2
+80:        Time:        0.003        0.002      191.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:      753.405        0.032
+80: Performance:      811.405        0.030
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -197246,23 +197784,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 11.6%.
+80:  Average load imbalance: 10.9%.
 80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 6.1%.
+80:  Part of the total run time spent waiting due to load imbalance: 5.7%.
 80: 
-80: NOTE: 6.1 % of the available CPU time was lost due to load imbalance
+80: NOTE: 5.7 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
 80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 11 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.6
+80:        Time:        0.003        0.002      192.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      795.994        0.030
+80: Performance:      838.689        0.029
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -197324,23 +197862,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 11.7%.
+80:  Average load imbalance: 14.2%.
 80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 6.0%.
+80:  Part of the total run time spent waiting due to load imbalance: 7.3%.
 80: 
-80: NOTE: 6.0 % of the available CPU time was lost due to load imbalance
+80: NOTE: 7.3 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
 80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 8 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      194.0
+80:        Time:        0.004        0.002      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      645.562        0.037
+80: Performance:      782.049        0.031
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 80: 
@@ -197402,11 +197940,11 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 10.6%.
-80:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 5.3%.
+80:  Average load imbalance: 11.9%.
+80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 6.2%.
 80: 
-80: NOTE: 5.3 % of the available CPU time was lost due to load imbalance
+80: NOTE: 6.2 % of the available CPU time was lost due to load imbalance
 80:       in the domain decomposition.
 80:       You can consider manually changing the decomposition (option -dd);
 80:       e.g. by using fewer domains along the box dimension in which there is
@@ -197416,9 +197954,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.8
+80:        Time:        0.003        0.002      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      753.175        0.032
+80: Performance:      812.154        0.030
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
 80: 
@@ -197480,26 +198018,21 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB got disabled because it was unsuitable to use.
-80:  Average load imbalance: 12.1%.
-80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 6.1%.
+80:  Average load imbalance: 7.5%.
+80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.9%.
 80: 
-80: NOTE: 6.1 % of the available CPU time was lost due to load imbalance
-80:       in the domain decomposition.
-80:       You can consider manually changing the decomposition (option -dd);
-80:       e.g. by using fewer domains along the box dimension in which there is
-80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 9 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.6
+80:        Time:        0.004        0.002      192.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:      763.395        0.031
+80: Performance:      789.567        0.030
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1532 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1424 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -197552,13 +198085,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 9 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.1
+80:        Time:        0.004        0.002      193.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      670.030        0.036
+80: Performance:      681.218        0.035
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -197614,9 +198147,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      190.9
+80:        Time:        0.004        0.002      191.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      777.019        0.031
+80: Performance:      797.436        0.030
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -197678,10 +198211,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 6 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.1
+80:        Time:        0.003        0.002      191.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1092.401        0.022
+80: Performance:      850.558        0.028
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -197744,10 +198280,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 6 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.2
+80:        Time:        0.003        0.002      191.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1117.467        0.021
+80: Performance:      848.742        0.028
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 80: 
@@ -197810,10 +198349,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 6 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      187.8
+80:        Time:        0.003        0.002      191.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1112.623        0.022
+80: Performance:      854.866        0.028
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
 80: 
@@ -197876,13 +198418,16 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 6 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      188.1
+80:        Time:        0.003        0.002      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1086.908        0.022
+80: Performance:      838.804        0.029
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1629 ms)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1422 ms)
 80: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -197935,10 +198480,13 @@
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 8 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      190.5
+80:        Time:        0.004        0.002      192.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      843.166        0.028
+80: Performance:      709.909        0.034
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -197990,13 +198538,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 7 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      190.7
+80:        Time:        0.004        0.002      191.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      746.829        0.032
+80: Performance:      781.752        0.031
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -198050,13 +198598,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 6 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.1
+80:        Time:        0.003        0.002      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1017.775        0.024
+80: Performance:      823.719        0.029
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -198111,13 +198659,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 6 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      189.6
+80:        Time:        0.003        0.002      191.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      978.571        0.025
+80: Performance:      808.530        0.030
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 80: 
@@ -198172,13 +198720,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 5 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.5
+80:        Time:        0.004        0.002      191.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:      985.458        0.024
+80: Performance:      800.753        0.030
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
 80: 
@@ -198237,18 +198785,18 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      192.0
+80:        Time:        0.004        0.002      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      709.787        0.034
+80: Performance:      782.645        0.031
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file
-80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1551 ms)
-80: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (19915 ms total)
+80: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1417 ms)
+80: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (18612 ms total)
 80: 
 80: [----------] Global test environment tear-down
-80: [==========] 13 tests from 1 test suite ran. (19922 ms total)
+80: [==========] 13 tests from 1 test suite ran. (18619 ms total)
 80: [  PASSED  ] 13 tests.
-80/85 Test #80: MdrunCoordinationConstraintsTests2Ranks ...   Passed   19.94 sec
+80/85 Test #80: MdrunCoordinationConstraintsTests2Ranks ...   Passed   18.63 sec
 test 81
       Start 81: MdrunFEPTests
 
@@ -198302,7 +198850,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to -259147277
+81: Setting the LD random seed to -1347093649
 81: 
 81: Generated 153 of the 153 non-bonded parameter combinations
 81: 
@@ -198341,13 +198889,13 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.107        0.054      199.8
+81:        Time:        0.136        0.068      199.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:       33.840        0.709
+81: Performance:       26.686        0.899
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         trr version: GMX_trn_file (double precision)
 81: 
-81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (148 ms)
+81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (191 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]:
@@ -198392,7 +198940,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to -713033942
+81: Setting the LD random seed to -1610744962
 81: 
 81: Generated 153 of the 153 non-bonded parameter combinations
 81: 
@@ -198431,12 +198979,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.092        0.046      199.8
+81:        Time:        0.134        0.067      199.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:       39.512        0.607
+81: Performance:       27.055        0.887
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (122 ms)
+81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (144 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]:
@@ -198489,7 +199037,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to 1836963839
+81: Setting the LD random seed to -1347420705
 81: 
 81: Generated 153 of the 153 non-bonded parameter combinations
 81: 
@@ -198528,12 +199076,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.118        0.059      199.8
+81:        Time:        0.090        0.045      199.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:       30.664        0.783
+81: Performance:       40.390        0.594
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (139 ms)
+81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (120 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]:
@@ -198572,7 +199120,7 @@
 81:   neutralize your system with counter ions, possibly in combination with a
 81:   physiological salt concentration.
 81: 
-81: Setting the LD random seed to -1121095809
+81: Setting the LD random seed to -1078001665
 81: 
 81: Generated 171 of the 171 non-bonded parameter combinations
 81: 
@@ -198655,12 +199203,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.117        0.058      199.8
+81:        Time:        0.112        0.056      199.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:       31.054        0.773
+81: Performance:       32.378        0.741
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (77 ms)
+81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (72 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]:
@@ -198713,7 +199261,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to -1074276911
+81: Setting the LD random seed to 2136800747
 81: 
 81: Generated 190 of the 190 non-bonded parameter combinations
 81: 
@@ -198761,12 +199309,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.108        0.054      199.7
+81:        Time:        0.094        0.047      199.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:       33.673        0.713
+81: Performance:       38.723        0.620
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (72 ms)
+81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (61 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]:
@@ -198816,7 +199364,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 100 steps,      0.1 ps.
-81: Setting the LD random seed to -23610659
+81: Setting the LD random seed to -411799563
 81: 
 81: Generated 153 of the 153 non-bonded parameter combinations
 81: 
@@ -198855,11 +199403,11 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.374        0.187      200.0
+81:        Time:        0.353        0.177      200.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:       46.692        0.514
+81: Performance:       49.373        0.486
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file
-81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Reading energy frame     30 time    0.030         
Reading energy frame     40 time    0.040         
Reading energy frame     50 time    0.050         
Reading energy frame     60 time    0.060         
Reading energy frame     70 time    0.070         
Reading energy frame     80 time    0.080         
Reading energy frame     90 time    0.090         
Reading energy frame    100 time    0.100         
Last energy frame read 100 time    0.100         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (271 ms)
+81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Reading energy frame     30 time    0.030         
Reading energy frame     40 time    0.040         
Reading energy frame     50 time    0.050         
Reading energy frame     60 time    0.060         
Reading energy frame     70 time    0.070         
Reading energy frame     80 time    0.080         
Reading energy frame     90 time    0.090         
Reading energy frame    100 time    0.100         
Last energy frame read 100 time    0.100         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (253 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d
 81: 
 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]:
@@ -198939,7 +199487,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to -497156149
+81: Setting the LD random seed to -1074004043
 81: 
 81: Generated 136 of the 136 non-bonded parameter combinations
 81: 
@@ -198976,12 +199524,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.136        0.068      199.8
+81:        Time:        0.160        0.080      199.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:       26.569        0.903
+81: Performance:       22.703        1.057
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (143 ms)
+81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (155 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d
 81: 
 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]:
@@ -199067,7 +199615,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to -8463426
+81: Setting the LD random seed to -1117929601
 81: 
 81: Generated 136 of the 136 non-bonded parameter combinations
 81: 
@@ -199104,12 +199652,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.157        0.079      199.9
+81:        Time:        0.143        0.072      199.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:       23.057        1.041
+81: Performance:       25.284        0.949
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (160 ms)
+81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (147 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d
 81: 
 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]:
@@ -199149,7 +199697,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to -224002577
+81: Setting the LD random seed to -1207959617
 81: 
 81: Generated 136 of the 136 non-bonded parameter combinations
 81: 
@@ -199186,12 +199734,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.057        0.028      199.6
+81:        Time:        0.036        0.018      199.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:       63.980        0.375
+81: Performance:       99.609        0.241
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (103 ms)
+81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (91 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d
 81: 
 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]:
@@ -199229,12 +199777,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.056        0.028      199.6
+81:        Time:        0.047        0.024      199.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:       64.613        0.371
+81: Performance:       77.105        0.311
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-81: Setting the LD random seed to -73477761
+81: Setting the LD random seed to -537403409
 81: 
 81: Generated 136 of the 136 non-bonded parameter combinations
 81: 
@@ -199267,7 +199815,7 @@
 81: Estimate for the relative computational load of the PME mesh part: 0.87
 81: 
 81: This run will generate roughly 0 Mb of data
-81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (102 ms)
+81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (97 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]:
@@ -199315,7 +199863,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to 1794767103
+81: Setting the LD random seed to -847840015
 81: 
 81: Generated 136 of the 136 non-bonded parameter combinations
 81: 
@@ -199352,12 +199900,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.161        0.081      199.8
+81:        Time:        0.130        0.065      199.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:       22.480        1.068
+81: Performance:       27.874        0.861
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (158 ms)
+81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (140 ms)
 81: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]:
@@ -199405,7 +199953,7 @@
 81:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 81: starting mdrun 'AA'
 81: 20 steps,      0.0 ps.
-81: Setting the LD random seed to -863068161
+81: Setting the LD random seed to 536346111
 81: 
 81: Generated 136 of the 136 non-bonded parameter combinations
 81: 
@@ -199442,18 +199990,18 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.061        0.031      199.7
+81:        Time:        0.057        0.029      199.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:       59.142        0.406
+81: Performance:       63.510        0.378
 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         
-81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (121 ms)
-81: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1626 ms total)
+81: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (101 ms)
+81: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1583 ms total)
 81: 
 81: [----------] Global test environment tear-down
-81: [==========] 12 tests from 1 test suite ran. (1633 ms total)
+81: [==========] 12 tests from 1 test suite ran. (1598 ms total)
 81: [  PASSED  ] 12 tests.
-81/85 Test #81: MdrunFEPTests .............................   Passed    1.65 sec
+81/85 Test #81: MdrunFEPTests .............................   Passed    1.62 sec
 test 82
       Start 82: MdrunPullTests
 
@@ -199509,15 +200057,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 13 % of the run time was spent in pair search,
+82: NOTE: 12 % of the run time was spent in pair search,
 82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.063        0.032      199.7
+82:        Time:        0.063        0.031      199.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:       57.468        0.418
+82: Performance:       57.728        0.416
 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (284 ms)
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (261 ms)
 82: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/1
 82: Generating 1-4 interactions: fudge = 0.5
 82: Pull group 1 'r_1' has 3 atoms
@@ -199568,11 +200116,11 @@
 82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.063        0.031      199.6
+82:        Time:        0.062        0.031      199.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:       57.743        0.416
+82: Performance:       58.749        0.409
 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (270 ms)
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (276 ms)
 82: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/2
 82: Generating 1-4 interactions: fudge = 0.5
 82: Pull group 1 'r_1' has 3 atoms
@@ -199622,15 +200170,15 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 13 % of the run time was spent in pair search,
+82: NOTE: 12 % of the run time was spent in pair search,
 82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.065        0.032      199.7
+82:        Time:        0.062        0.031      199.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:       56.029        0.428
+82: Performance:       58.345        0.411
 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (279 ms)
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (283 ms)
 82: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/3
 82: Generating 1-4 interactions: fudge = 0.5
 82: Pull group 1 'r_1' has 3 atoms
@@ -199679,21 +200227,21 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 13 % of the run time was spent in pair search,
+82: NOTE: 12 % of the run time was spent in pair search,
 82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.061        0.031      199.6
+82:        Time:        0.062        0.031      199.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:       58.950        0.407
+82: Performance:       58.178        0.413
 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (287 ms)
-82: [----------] 4 tests from PullTest/PullIntegrationTest (1122 ms total)
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (275 ms)
+82: [----------] 4 tests from PullTest/PullIntegrationTest (1097 ms total)
 82: 
 82: [----------] Global test environment tear-down
-82: [==========] 4 tests from 1 test suite ran. (1136 ms total)
+82: [==========] 4 tests from 1 test suite ran. (1105 ms total)
 82: [  PASSED  ] 4 tests.
-82/85 Test #82: MdrunPullTests ............................   Passed    1.16 sec
+82/85 Test #82: MdrunPullTests ............................   Passed    1.12 sec
 test 83
       Start 83: MdrunRotationTests
 
@@ -199736,7 +200284,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -1218554113
+83: Setting the LD random seed to 2147466215
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -199753,13 +200301,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.004        0.002      195.7
+83:        Time:        0.007        0.004      195.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2325.005        0.010
+83: Performance:     1191.915        0.020
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (7 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (16 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1
 83: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -199792,7 +200340,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -39355137
+83: Setting the LD random seed to -197394961
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -199809,13 +200357,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.002        0.001      192.5
+83:        Time:        0.003        0.001      192.0
 83:                  (ns/day)    (hour/ns)
-83: Performance:     4861.757        0.005
+83: Performance:     3055.151        0.008
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (5 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (13 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2
 83: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -199848,7 +200396,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -75498498
+83: Setting the LD random seed to 1023279095
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -199865,13 +200413,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.002        0.001      192.9
+83:        Time:        0.002        0.001      191.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:     4823.181        0.005
+83: Performance:     3471.660        0.007
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (5 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (10 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3
 83: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -199904,7 +200452,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -13016067
+83: Setting the LD random seed to -42467377
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -199921,13 +200469,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.002        0.001      192.8
+83:        Time:        0.002        0.001      192.3
 83:                  (ns/day)    (hour/ns)
-83: Performance:     4922.719        0.005
+83: Performance:     3652.679        0.007
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (5 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (9 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4
 83: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -199960,7 +200508,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -402686081
+83: Setting the LD random seed to 1052221437
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -199977,13 +200525,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.002        0.001      192.9
+83:        Time:        0.003        0.002      194.1
 83:                  (ns/day)    (hour/ns)
-83: Performance:     4823.181        0.005
+83: Performance:     2882.694        0.008
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (5 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (8 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5
 83: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -200016,7 +200564,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -354558985
+83: Setting the LD random seed to -839189749
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -200033,13 +200581,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.002        0.001      192.6
+83:        Time:        0.002        0.001      192.3
 83:                  (ns/day)    (hour/ns)
-83: Performance:     5311.209        0.005
+83: Performance:     4040.345        0.006
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (5 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (7 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6
 83: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -200072,7 +200620,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -201458709
+83: Setting the LD random seed to -151684673
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -200089,13 +200637,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.002        0.001      192.7
+83:        Time:        0.002        0.001      192.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:     4900.954        0.005
+83: Performance:     4314.141        0.006
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (5 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (7 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7
 83: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -200128,7 +200676,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -35586305
+83: Setting the LD random seed to -408977953
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -200145,13 +200693,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.002        0.001      193.0
+83:        Time:        0.002        0.001      192.7
 83:                  (ns/day)    (hour/ns)
-83: Performance:     4808.413        0.005
+83: Performance:     4687.604        0.005
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (5 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (6 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8
 83: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -200184,7 +200732,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to 1029434877
+83: Setting the LD random seed to -20974064
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -200201,13 +200749,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.003        0.002      196.2
+83:        Time:        0.004        0.002      196.4
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2551.336        0.009
+83: Performance:     2344.677        0.010
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (6 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (7 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9
 83: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -200240,7 +200788,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -80248915
+83: Setting the LD random seed to -1406669131
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -200257,13 +200805,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.004        0.002      196.4
+83:        Time:        0.004        0.002      196.3
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2372.723        0.010
+83: Performance:     2323.572        0.010
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (6 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (7 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10
 83: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -200296,7 +200844,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -352606598
+83: Setting the LD random seed to -306856967
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -200313,13 +200861,13 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.004        0.002      196.2
+83:        Time:        0.005        0.002      197.1
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2283.865        0.011
+83: Performance:     1843.311        0.013
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (6 ms)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (7 ms)
 83: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11
 83: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784
 83: 
@@ -200352,7 +200900,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 83: 25 steps,      0.1 ps.
-83: Setting the LD random seed to -16843202
+83: Setting the LD random seed to -285212674
 83: 
 83: Generated 1 of the 1 non-bonded parameter combinations
 83: 
@@ -200369,19 +200917,19 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.004        0.002      196.4
+83:        Time:        0.004        0.002      196.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:     2198.596        0.011
+83: Performance:     2081.999        0.012
 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file
 83: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (6 ms)
-83: [----------] 12 tests from RotationWorks/RotationTest (75 ms total)
+83: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (7 ms)
+83: [----------] 12 tests from RotationWorks/RotationTest (110 ms total)
 83: 
 83: [----------] Global test environment tear-down
-83: [==========] 12 tests from 1 test suite ran. (82 ms total)
+83: [==========] 12 tests from 1 test suite ran. (125 ms total)
 83: [  PASSED  ] 12 tests.
-83/85 Test #83: MdrunRotationTests ........................   Passed    0.09 sec
+83/85 Test #83: MdrunRotationTests ........................   Passed    0.15 sec
 test 84
       Start 84: MdrunSimulatorComparison
 
@@ -200441,9 +200989,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.004        0.002      197.7
+84:        Time:        0.009        0.004      198.3
 84:                  (ns/day)    (hour/ns)
-84: Performance:      695.484        0.035
+84: Performance:      335.800        0.071
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 1 MPI thread
@@ -200459,16 +201007,19 @@
 84: 
 84: Writing final coordinates.
 84: 
+84: NOTE: 17 % of the run time was spent in pair search,
+84:       you might want to increase nstlist (this has no effect on accuracy)
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.0
+84:        Time:        0.004        0.002      194.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1716.999        0.014
+84: Performance:      710.810        0.034
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         trr version: GMX_trn_file (double precision)
 84: 
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (9 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (20 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]:
@@ -200525,9 +201076,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.001      196.5
+84:        Time:        0.005        0.003      196.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1060.343        0.023
+84: Performance:      555.609        0.043
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 1 MPI thread
@@ -200544,14 +201095,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      192.4
+84:        Time:        0.004        0.002      192.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1686.910        0.014
+84: Performance:      778.246        0.031
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (7 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (17 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3
 84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4
@@ -200602,9 +201153,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.2
+84:        Time:        0.004        0.002      195.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1511.802        0.016
+84: Performance:      655.034        0.037
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -200621,18 +201172,15 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 20 % of the run time was spent in pair search,
-84:       you might want to increase nstlist (this has no effect on accuracy)
-84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.001      195.5
+84:        Time:        0.004        0.002      192.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1003.191        0.024
+84: Performance:      783.691        0.031
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (9 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (17 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]:
@@ -200685,9 +201233,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.7
+84:        Time:        0.004        0.002      195.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1396.960        0.017
+84: Performance:      648.074        0.037
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -200705,14 +201253,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.4
+84:        Time:        0.004        0.002      191.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1439.391        0.017
+84: Performance:      805.096        0.030
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (7 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (18 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]:
@@ -200757,9 +201305,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.3
+84:        Time:        0.004        0.002      195.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1456.405        0.016
+84: Performance:      745.023        0.032
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -200777,14 +201325,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.0
+84:        Time:        0.003        0.002      150.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1688.759        0.014
+84: Performance:      741.883        0.032
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (7 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (17 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9
 84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10
@@ -200841,9 +201389,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.0
+84:        Time:        0.003        0.001      194.3
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1511.802        0.016
+84: Performance:     1131.630        0.021
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -200861,14 +201409,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      192.5
+84:        Time:        0.004        0.002      194.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1771.813        0.014
+84: Performance:      790.022        0.030
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (6 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (12 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]:
@@ -200927,9 +201475,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.3
+84:        Time:        0.003        0.001      194.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1523.768        0.016
+84: Performance:     1090.950        0.022
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -200949,12 +201497,12 @@
 84:                Core t (s)   Wall t (s)        (%)
 84:        Time:        0.002        0.001      192.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1666.827        0.014
+84: Performance:     1244.564        0.019
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (7 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (11 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]:
@@ -201007,9 +201555,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.3
+84:        Time:        0.003        0.002      195.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1536.308        0.016
+84: Performance:      947.346        0.025
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -201027,14 +201575,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.0
+84:        Time:        0.003        0.001      194.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1641.075        0.015
+84: Performance:     1016.264        0.024
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (7 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (10 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14
 84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15
@@ -201081,9 +201629,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.001      194.8
+84:        Time:        0.003        0.002      194.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1041.697        0.023
+84: Performance:      833.639        0.029
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -201101,14 +201649,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.3
+84:        Time:        0.003        0.001      193.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1198.326        0.020
+84: Performance:     1131.838        0.021
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (7 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (10 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]:
@@ -201153,9 +201701,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.9
+84:        Time:        0.002        0.001      195.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1372.376        0.017
+84: Performance:     1235.083        0.019
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -201173,14 +201721,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.0
+84:        Time:        0.003        0.001      195.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1573.989        0.015
+84: Performance:     1081.565        0.022
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (7 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (9 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17
 84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18
@@ -201227,9 +201775,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.7
+84:        Time:        0.002        0.001      195.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1297.240        0.019
+84: Performance:     1274.430        0.019
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -201247,14 +201795,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      192.9
+84:        Time:        0.002        0.001      193.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1600.986        0.015
+84: Performance:     1448.188        0.017
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (7 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (8 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]:
@@ -201299,9 +201847,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.001      193.7
+84:        Time:        0.003        0.002      195.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1136.431        0.021
+84: Performance:      828.037        0.029
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -201319,14 +201867,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      192.5
+84:        Time:        0.002        0.001      193.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1561.621        0.015
+84: Performance:     1390.339        0.017
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (7 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (9 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20
 84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21
@@ -201379,9 +201927,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.006        0.003      197.1
+84:        Time:        0.002        0.001      194.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:      492.887        0.049
+84: Performance:     1450.917        0.017
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -201399,14 +201947,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.9
+84:        Time:        0.002        0.001      194.3
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1688.296        0.014
+84: Performance:     1342.177        0.018
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (10 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (8 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]:
@@ -201465,9 +202013,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.9
+84:        Time:        0.002        0.001      194.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1508.101        0.016
+84: Performance:     1407.492        0.017
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -201485,9 +202033,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.8
+84:        Time:        0.002        0.001      192.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1749.672        0.014
+84: Performance:     1688.296        0.014
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -201543,9 +202091,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.7
+84:        Time:        0.002        0.001      194.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1484.480        0.016
+84: Performance:     1442.762        0.017
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -201563,9 +202111,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      192.2
+84:        Time:        0.002        0.001      193.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1641.075        0.015
+84: Performance:     1619.930        0.015
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -201627,9 +202175,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.1
+84:        Time:        0.002        0.001      194.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1455.373        0.016
+84: Performance:     1357.856        0.018
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -201647,14 +202195,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.001      193.1
+84:        Time:        0.002        0.001      194.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1112.824        0.022
+84: Performance:     1540.534        0.016
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (8 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (7 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]:
@@ -201715,9 +202263,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.4
+84:        Time:        0.002        0.001      194.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1447.848        0.017
+84: Performance:     1292.613        0.019
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -201735,14 +202283,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.3
+84:        Time:        0.002        0.001      193.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1412.009        0.017
+84: Performance:     1458.129        0.016
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (8 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (7 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]:
@@ -201795,9 +202343,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.6
+84:        Time:        0.002        0.001      195.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1319.467        0.018
+84: Performance:     1289.097        0.019
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -201815,14 +202363,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.008        0.004      197.0
+84:        Time:        0.002        0.001      193.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:      362.879        0.066
+84: Performance:     1514.031        0.016
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (11 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (7 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29
 84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30
@@ -201884,9 +202432,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      195.2
+84:        Time:        0.002        0.001      195.3
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1221.855        0.020
+84: Performance:     1278.662        0.019
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 1 MPI thread
@@ -201903,14 +202451,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.0
+84:        Time:        0.002        0.001      193.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1356.660        0.018
+84: Performance:     1507.732        0.016
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (271 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (255 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]:
@@ -201976,9 +202524,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.172        0.086      199.9
+84:        Time:        0.002        0.001      195.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:       17.054        1.407
+84: Performance:     1239.556        0.019
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 1 MPI thread
@@ -201995,14 +202543,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.173        0.087      199.9
+84:        Time:        0.009        0.005      198.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:       16.972        1.414
+84: Performance:      309.562        0.078
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (435 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (248 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33
 84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34
@@ -202062,9 +202610,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.165        0.083      199.9
+84:        Time:        0.002        0.001      194.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:       17.790        1.349
+84: Performance:     1265.269        0.019
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -202082,14 +202630,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.103        0.051      199.7
+84:        Time:        0.008        0.004      197.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:       28.608        0.839
+84: Performance:      366.266        0.066
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (404 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (256 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]:
@@ -202151,9 +202699,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.161        0.081      199.9
+84:        Time:        0.005        0.003      195.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:       18.200        1.319
+84: Performance:      570.690        0.042
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -202170,18 +202718,15 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 13 % of the run time was spent in pair search,
-84:       you might want to increase nstlist (this has no effect on accuracy)
-84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.025        0.013      199.2
+84:        Time:        0.002        0.001      193.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:      115.294        0.208
+84: Performance:     1479.845        0.016
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (364 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (251 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]:
@@ -202235,9 +202780,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.006        0.003      196.2
+84:        Time:        0.002        0.001      194.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:      473.746        0.051
+84: Performance:     1223.797        0.020
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -202255,14 +202800,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.010        0.005      197.5
+84:        Time:        0.008        0.004      197.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:      287.650        0.083
+84: Performance:      347.095        0.069
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (266 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (245 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39
 84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40
@@ -202328,9 +202873,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.081        0.040      199.8
+84:        Time:        0.008        0.004      198.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:       36.276        0.662
+84: Performance:      356.104        0.067
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -202348,14 +202893,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.009        0.005      198.0
+84:        Time:        0.002        0.001      193.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:      308.926        0.078
+84: Performance:     1457.439        0.016
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (304 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (253 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]:
@@ -202423,9 +202968,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.061        0.030      199.5
+84:        Time:        0.002        0.001      194.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:       48.339        0.496
+84: Performance:     1200.661        0.020
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -202443,14 +202988,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.004        0.002      191.5
+84:        Time:        0.002        0.001      192.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:      729.496        0.033
+84: Performance:     1403.644        0.017
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (290 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (253 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]:
@@ -202512,9 +203057,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.007        0.003      197.3
+84:        Time:        0.002        0.001      194.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:      429.070        0.056
+84: Performance:     1248.347        0.019
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -202531,18 +203076,15 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 11 % of the run time was spent in pair search,
-84:       you might want to increase nstlist (this has no effect on accuracy)
-84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.038        0.019      199.4
+84:        Time:        0.007        0.004      197.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:       77.376        0.310
+84: Performance:      408.853        0.059
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (333 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (247 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44
 84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45
@@ -202600,9 +203142,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.082        0.041      199.8
+84:        Time:        0.003        0.001      194.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:       35.742        0.671
+84: Performance:     1132.254        0.021
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -202620,14 +203162,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.007        0.004      197.1
+84:        Time:        0.002        0.001      193.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:      400.872        0.060
+84: Performance:     1391.281        0.017
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (302 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (254 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47
 84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48
@@ -202683,9 +203225,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.009        0.004      196.8
+84:        Time:        0.003        0.001      194.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:      335.855        0.071
+84: Performance:     1114.838        0.022
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -202703,14 +203245,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.021        0.011      196.5
+84:        Time:        0.002        0.001      193.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:      135.771        0.177
+84: Performance:     1315.523        0.018
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (274 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (258 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49
 84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50
@@ -202774,9 +203316,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.016        0.008      198.9
+84:        Time:        0.002        0.001      194.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:      182.072        0.132
+84: Performance:     1216.547        0.020
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -202794,14 +203336,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.3
+84:        Time:        0.002        0.001      193.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1410.070        0.017
+84: Performance:     1501.119        0.016
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (298 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (254 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]:
@@ -202869,9 +203411,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.006        0.003      196.7
+84:        Time:        0.002        0.001      193.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:      469.951        0.051
+84: Performance:     1177.484        0.020
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -202889,14 +203431,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.1
+84:        Time:        0.002        0.001      193.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1397.911        0.017
+84: Performance:     1445.131        0.017
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (253 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (252 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]:
@@ -202956,9 +203498,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.005        0.002      196.1
+84:        Time:        0.002        0.001      193.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:      629.596        0.038
+84: Performance:     1257.007        0.019
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -202976,14 +203518,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      192.4
+84:        Time:        0.005        0.002      196.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1436.036        0.017
+84: Performance:      611.959        0.039
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (248 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (250 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54
 84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55
@@ -202996,7 +203538,7 @@
 84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59
 84: [       OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms)
-84: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (4197 ms total)
+84: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (3496 ms total)
 84: 
 84: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0
@@ -203047,9 +203589,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.001        0.001      184.4
+84:        Time:        0.001        0.001      192.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1926.390        0.012
+84: Performance:     2043.315        0.012
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 1 MPI thread
@@ -203066,14 +203608,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      195.2
+84:        Time:        0.002        0.001      195.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1539.763        0.016
+84: Performance:     1551.396        0.015
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (7 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (6 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]:
@@ -203122,9 +203664,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.2
+84:        Time:        0.001        0.001      191.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1790.870        0.013
+84: Performance:     1894.984        0.013
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 1 MPI thread
@@ -203141,14 +203683,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      195.3
+84:        Time:        0.002        0.001      195.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1405.245        0.017
+84: Performance:     1419.819        0.017
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (11 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (7 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]:
@@ -203205,9 +203747,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.001        0.001      190.8
+84:        Time:        0.001        0.001      191.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1871.952        0.013
+84: Performance:     1876.513        0.013
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 1 MPI thread
@@ -203224,14 +203766,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      195.5
+84:        Time:        0.002        0.001      195.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1429.704        0.017
+84: Performance:     1536.308        0.016
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (9 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (7 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3
 84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4
@@ -203278,9 +203820,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.001        0.001      191.2
+84:        Time:        0.001        0.001      182.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1956.987        0.012
+84: Performance:     1979.625        0.012
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -203298,14 +203840,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.0
+84:        Time:        0.002        0.001      195.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1590.652        0.015
+84: Performance:     1499.293        0.016
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (9 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (7 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]:
@@ -203349,13 +203891,10 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 22 % of the run time was spent in pair search,
-84:       you might want to increase nstlist (this has no effect on accuracy)
-84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.015        0.007      198.9
+84:        Time:        0.001        0.001      192.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:      197.152        0.122
+84: Performance:     1900.245        0.013
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -203373,14 +203912,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.1
+84:        Time:        0.002        0.001      194.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1503.317        0.016
+84: Performance:     1516.641        0.016
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (16 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (7 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]:
@@ -203435,7 +203974,7 @@
 84:                Core t (s)   Wall t (s)        (%)
 84:        Time:        0.002        0.001      191.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1860.083        0.013
+84: Performance:     1850.584        0.013
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -203453,14 +203992,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.3
+84:        Time:        0.002        0.001      194.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1420.146        0.017
+84: Performance:     1336.644        0.018
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (8 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (7 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]:
@@ -203505,9 +204044,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.001        0.001      191.5
+84:        Time:        0.002        0.001      191.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1892.656        0.013
+84: Performance:     1859.521        0.013
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -203525,14 +204064,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.1
+84:        Time:        0.002        0.001      192.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1506.995        0.016
+84: Performance:     1409.424        0.017
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (9 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (7 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]:
@@ -203585,9 +204124,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.001        0.001      190.4
+84:        Time:        0.001        0.001      191.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1983.449        0.012
+84: Performance:     1953.883        0.012
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -203605,14 +204144,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.0
+84:        Time:        0.002        0.001      195.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1545.558        0.016
+84: Performance:     1437.711        0.017
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (9 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (7 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]:
@@ -203665,9 +204204,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.2
+84:        Time:        0.001        0.001      191.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1863.458        0.013
+84: Performance:     1915.012        0.013
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -203685,14 +204224,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.3
+84:        Time:        0.002        0.001      194.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1405.566        0.017
+84: Performance:     1428.709        0.017
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (9 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (7 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]:
@@ -203751,9 +204290,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.001        0.001      191.1
+84:        Time:        0.002        0.001      192.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1995.011        0.012
+84: Performance:     1840.082        0.013
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -203771,9 +204310,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.6
+84:        Time:        0.002        0.001      195.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1451.601        0.017
+84: Performance:     1255.215        0.019
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -203831,9 +204370,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.001        0.001      191.4
+84:        Time:        0.002        0.001      192.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:     2052.847        0.012
+84: Performance:     1873.660        0.013
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -203851,9 +204390,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.3
+84:        Time:        0.002        0.001      194.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1527.168        0.016
+84: Performance:     1476.652        0.016
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -203907,10 +204446,13 @@
 84: 
 84: Writing final coordinates.
 84: 
+84: NOTE: 23 % of the run time was spent in pair search,
+84:       you might want to increase nstlist (this has no effect on accuracy)
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.001        0.001      191.2
+84:        Time:        0.002        0.001      193.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     2015.901        0.012
+84: Performance:     1429.704        0.017
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -203928,9 +204470,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.5
+84:        Time:        0.002        0.001      194.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1593.532        0.015
+84: Performance:     1509.579        0.016
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -203985,9 +204527,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.001        0.001      190.5
+84:        Time:        0.002        0.001      192.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1955.744        0.012
+84: Performance:     1535.159        0.016
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -204005,9 +204547,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.2
+84:        Time:        0.002        0.001      194.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1457.094        0.016
+84: Performance:     1468.906        0.016
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -204070,9 +204612,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.001        0.001      190.7
+84:        Time:        0.001        0.001      191.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1953.883        0.012
+84: Performance:     1910.262        0.013
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -204090,9 +204632,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.6
+84:        Time:        0.002        0.001      194.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1423.099        0.017
+84: Performance:     1387.834        0.017
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -204147,9 +204689,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.001        0.001      192.2
+84:        Time:        0.002        0.001      192.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1963.849        0.012
+84: Performance:     1856.160        0.013
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752
 84: 
@@ -204167,9 +204709,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.4
+84:        Time:        0.002        0.001      194.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1414.278        0.017
+84: Performance:     1395.062        0.017
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -204231,13 +204773,10 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 10 % of the run time was spent in pair search,
-84:       you might want to increase nstlist (this has no effect on accuracy)
-84: 
 84:                Core t (s)   Wall t (s)        (%)
 84:        Time:        0.002        0.001      191.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1733.425        0.014
+84: Performance:     1660.985        0.014
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 1 MPI thread
@@ -204254,14 +204793,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.005        0.003      197.7
+84:        Time:        0.008        0.004      198.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:      574.629        0.042
+84: Performance:      367.117        0.065
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (252 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (249 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]:
@@ -204319,9 +204858,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.0
+84:        Time:        0.002        0.001      191.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1815.677        0.013
+84: Performance:     1652.963        0.015
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 1 MPI thread
@@ -204337,18 +204876,15 @@
 84: 
 84: Writing final coordinates.
 84: 
-84: NOTE: 35 % of the run time was spent in pair search,
-84:       you might want to increase nstlist (this has no effect on accuracy)
-84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.010        0.005      198.5
+84:        Time:        0.008        0.004      198.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:      296.211        0.081
+84: Performance:      351.391        0.068
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (243 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (254 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]:
@@ -204414,9 +204950,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      192.0
+84:        Time:        0.002        0.001      191.3
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1576.406        0.015
+84: Performance:     1695.265        0.014
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 1 MPI thread
@@ -204433,14 +204969,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.005        0.002      197.3
+84:        Time:        0.008        0.004      198.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:      600.565        0.040
+84: Performance:      363.221        0.066
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (243 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (254 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19
 84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20
@@ -204496,9 +205032,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.003        0.002      194.7
+84:        Time:        0.002        0.001      191.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:      852.206        0.028
+84: Performance:     1683.682        0.014
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -204516,14 +205052,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.006        0.003      197.2
+84:        Time:        0.002        0.001      193.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:      461.848        0.052
+84: Performance:     1271.012        0.019
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (245 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (255 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]:
@@ -204577,9 +205113,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.8
+84:        Time:        0.002        0.001      191.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1648.099        0.015
+84: Performance:     1652.520        0.015
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -204597,14 +205133,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      193.7
+84:        Time:        0.007        0.004      197.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1268.134        0.019
+84: Performance:      395.391        0.061
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (249 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (255 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]:
@@ -204666,9 +205202,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.8
+84:        Time:        0.002        0.001      190.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1590.241        0.015
+84: Performance:     1825.361        0.013
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -204686,14 +205222,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.007        0.003      197.4
+84:        Time:        0.007        0.004      197.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:      430.811        0.056
+84: Performance:      391.273        0.061
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (246 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (252 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]:
@@ -204747,9 +205283,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.5
+84:        Time:        0.002        0.001      191.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1578.425        0.015
+84: Performance:     1679.551        0.014
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -204767,14 +205303,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.007        0.003      197.2
+84:        Time:        0.002        0.001      194.3
 84:                  (ns/day)    (hour/ns)
-84: Performance:      434.334        0.055
+84: Performance:     1253.937        0.019
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (250 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (252 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]:
@@ -204836,9 +205372,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.8
+84:        Time:        0.002        0.001      191.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1751.662        0.014
+84: Performance:     1697.601        0.014
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -204856,14 +205392,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.006        0.003      197.2
+84:        Time:        0.008        0.004      197.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:      513.254        0.047
+84: Performance:      353.468        0.068
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (248 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (247 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]:
@@ -204925,9 +205461,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.6
+84:        Time:        0.002        0.001      191.7
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1641.075        0.015
+84: Performance:     1615.682        0.015
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -204945,14 +205481,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.006        0.003      196.8
+84:        Time:        0.007        0.003      197.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:      518.743        0.046
+84: Performance:      421.036        0.057
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (246 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (254 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]:
@@ -205020,9 +205556,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.7
+84:        Time:        0.002        0.001      192.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1719.875        0.014
+84: Performance:     1627.634        0.015
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -205040,14 +205576,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.006        0.003      197.1
+84:        Time:        0.007        0.004      197.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:      458.855        0.052
+84: Performance:      408.284        0.059
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (241 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (252 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]:
@@ -205111,7 +205647,7 @@
 84:                Core t (s)   Wall t (s)        (%)
 84:        Time:        0.002        0.001      191.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1675.896        0.014
+84: Performance:     1659.196        0.014
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -205129,14 +205665,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.1
+84:        Time:        0.002        0.001      194.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1217.749        0.020
+84: Performance:     1289.367        0.019
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (247 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (249 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]:
@@ -205197,7 +205733,7 @@
 84:                Core t (s)   Wall t (s)        (%)
 84:        Time:        0.002        0.001      191.6
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1675.896        0.014
+84: Performance:     1728.077        0.014
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -205215,9 +205751,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.006        0.003      197.1
+84:        Time:        0.002        0.001      194.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:      512.273        0.047
+84: Performance:     1318.338        0.018
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -205281,9 +205817,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.4
+84:        Time:        0.002        0.001      188.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1651.191        0.015
+84: Performance:     1644.140        0.015
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -205301,14 +205837,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.004        0.002      196.0
+84:        Time:        0.008        0.004      197.9
 84:                  (ns/day)    (hour/ns)
-84: Performance:      646.442        0.037
+84: Performance:      349.994        0.069
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (243 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (248 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]:
@@ -205375,9 +205911,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.5
+84:        Time:        0.002        0.001      191.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1667.730        0.014
+84: Performance:     1641.949        0.015
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -205395,14 +205931,14 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.004        0.002      196.1
+84:        Time:        0.008        0.004      198.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:      640.261        0.037
+84: Performance:      358.112        0.067
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (242 ms)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (249 ms)
 84: [ RUN      ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31
 84: 
 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]:
@@ -205461,9 +205997,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.7
+84:        Time:        0.002        0.001      192.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1675.896        0.014
+84: Performance:     1685.525        0.014
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882
 84: 
@@ -205481,15 +206017,15 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.005        0.002      196.1
+84:        Time:        0.008        0.004      198.0
 84:                  (ns/day)    (hour/ns)
-84: Performance:      608.694        0.039
+84: Performance:      359.785        0.067
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (244 ms)
-84: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (3831 ms total)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (249 ms)
+84: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (3887 ms total)
 84: 
 84: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest
 84: [ RUN      ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0
@@ -205549,9 +206085,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      194.3
+84:        Time:        0.002        0.001      195.2
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1306.318        0.018
+84: Performance:     1306.595        0.018
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 1 MPI thread
@@ -205568,9 +206104,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      191.9
+84:        Time:        0.002        0.001      192.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1548.666        0.015
+84: Performance:     1486.630        0.016
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
@@ -205636,9 +206172,9 @@
 84: Writing final coordinates.
 84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.002        0.001      190.7
+84:        Time:        0.002        0.001      190.8
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1829.155        0.013
+84: Performance:     1746.200        0.014
 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 84: Can not increase nstlist because an NVE ensemble is used
 84: Using 1 MPI thread
@@ -205657,18 +206193,18 @@
 84:                Core t (s)   Wall t (s)        (%)
 84:        Time:        0.002        0.001      195.1
 84:                  (ns/day)    (hour/ns)
-84: Performance:     1394.430        0.017
+84: Performance:     1354.870        0.018
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file
 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file
 84: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 84: 
-84: [       OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (7 ms)
-84: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (7 ms total)
+84: [       OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (8 ms)
+84: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (8 ms total)
 84: 
 84: [----------] Global test environment tear-down
-84: [==========] 94 tests from 4 test suites ran. (8074 ms total)
+84: [==========] 94 tests from 4 test suites ran. (7436 ms total)
 84: [  PASSED  ] 94 tests.
-84/85 Test #84: MdrunSimulatorComparison ..................   Passed    8.09 sec
+84/85 Test #84: MdrunSimulatorComparison ..................   Passed    7.46 sec
 test 85
       Start 85: MdrunVirtualSiteTests
 
@@ -205736,30 +206272,24 @@
 85: 
 85: Dynamic load balancing report:
 85:  DLB was off during the run due to low measured imbalance.
-85:  Average load imbalance: 19.5%.
-85:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
-85:  Part of the total run time spent waiting due to load imbalance: 8.6%.
+85:  Average load imbalance: 1.1%.
+85:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+85:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 85: 
-85: NOTE: 8.6 % of the available CPU time was lost due to load imbalance
-85:       in the domain decomposition.
-85:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
-85:       You can also consider manually changing the decomposition (option -dd);
-85:       e.g. by using fewer domains along the box dimension in which there is
-85:       considerable inhomogeneity in the simulated system.
 85: 
-85: NOTE: 33 % of the run time was spent communicating energies,
+85: NOTE: 37 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.004        0.002      195.4
+85:        Time:        0.003        0.002      194.6
 85:                  (ns/day)    (hour/ns)
-85: Performance:      388.065        0.062
+85: Performance:      489.934        0.049
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: trr version: GMX_trn_file (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (10 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (8 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]:
@@ -205812,29 +206342,23 @@
 85: 
 85: Dynamic load balancing report:
 85:  DLB was off during the run due to low measured imbalance.
-85:  Average load imbalance: 13.2%.
+85:  Average load imbalance: 3.8%.
 85:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-85:  Part of the total run time spent waiting due to load imbalance: 5.5%.
+85:  Part of the total run time spent waiting due to load imbalance: 1.6%.
 85: 
-85: NOTE: 5.5 % of the available CPU time was lost due to load imbalance
-85:       in the domain decomposition.
-85:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
-85:       You can also consider manually changing the decomposition (option -dd);
-85:       e.g. by using fewer domains along the box dimension in which there is
-85:       considerable inhomogeneity in the simulated system.
 85: 
-85: NOTE: 29 % of the run time was spent communicating energies,
+85: NOTE: 33 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.003        0.001      192.7
+85:        Time:        0.002        0.001      192.1
 85:                  (ns/day)    (hour/ns)
-85: Performance:      577.920        0.042
+85: Performance:      646.288        0.037
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (8 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (7 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]:
@@ -205888,7 +206412,7 @@
 85: 
 85: Dynamic load balancing report:
 85:  DLB was off during the run due to low measured imbalance.
-85:  Average load imbalance: 14.6%.
+85:  Average load imbalance: 14.7%.
 85:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
 85:  Part of the total run time spent waiting due to load imbalance: 6.0%.
 85: 
@@ -205903,13 +206427,13 @@
 85:       4 % of the run time was spent in pair search,
 85:       you might want to increase nstlist (this has no effect on accuracy)
 85: 
-85: NOTE: 23 % of the run time was spent communicating energies,
+85: NOTE: 22 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      191.2
+85:        Time:        0.002        0.001      191.5
 85:                  (ns/day)    (hour/ns)
-85: Performance:      721.569        0.033
+85: Performance:      720.373        0.033
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
@@ -205978,14 +206502,14 @@
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      190.7
+85:        Time:        0.002        0.001      191.3
 85:                  (ns/day)    (hour/ns)
-85: Performance:      762.565        0.031
+85: Performance:      734.818        0.033
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (18 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (17 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]:
@@ -206045,18 +206569,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 24 % of the run time was spent communicating energies,
+85: NOTE: 29 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      191.5
+85:        Time:        0.002        0.001      188.6
 85:                  (ns/day)    (hour/ns)
-85: Performance:      729.803        0.033
+85: Performance:      969.528        0.025
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (28 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (11 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]:
@@ -206116,22 +206640,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 3 % of the run time was spent in domain decomposition,
-85:       13 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
-85: NOTE: 21 % of the run time was spent communicating energies,
+85: NOTE: 27 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      191.9
+85:        Time:        0.002        0.001      185.1
 85:                  (ns/day)    (hour/ns)
-85: Performance:      661.560        0.036
+85: Performance:      832.863        0.029
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (24 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (12 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]:
@@ -206196,18 +206716,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 29 % of the run time was spent communicating energies,
+85: NOTE: 24 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      187.8
+85:        Time:        0.002        0.001      191.3
 85:                  (ns/day)    (hour/ns)
-85: Performance:      669.848        0.036
+85: Performance:      818.031        0.029
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (18 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (17 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]:
@@ -206272,18 +206792,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 30 % of the run time was spent communicating energies,
+85: NOTE: 27 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      187.5
+85:        Time:        0.002        0.001      189.6
 85:                  (ns/day)    (hour/ns)
-85: Performance:      717.048        0.033
+85: Performance:      849.347        0.028
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (35 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (14 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]:
@@ -206348,18 +206868,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 29 % of the run time was spent communicating energies,
+85: NOTE: 24 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      188.0
+85:        Time:        0.002        0.001      191.1
 85:                  (ns/day)    (hour/ns)
-85: Performance:      965.509        0.025
+85: Performance:      810.711        0.030
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (60 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (16 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]:
@@ -206413,23 +206933,29 @@
 85: 
 85: Dynamic load balancing report:
 85:  DLB was off during the run due to low measured imbalance.
-85:  Average load imbalance: 2.1%.
-85:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-85:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+85:  Average load imbalance: 13.1%.
+85:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
+85:  Part of the total run time spent waiting due to load imbalance: 5.9%.
 85: 
+85: NOTE: 5.9 % of the available CPU time was lost due to load imbalance
+85:       in the domain decomposition.
+85:       Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.)
+85:       You can also consider manually changing the decomposition (option -dd);
+85:       e.g. by using fewer domains along the box dimension in which there is
+85:       considerable inhomogeneity in the simulated system.
 85: 
-85: NOTE: 27 % of the run time was spent communicating energies,
+85: NOTE: 22 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      190.1
+85:        Time:        0.002        0.001      192.8
 85:                  (ns/day)    (hour/ns)
-85: Performance:      848.573        0.028
+85: Performance:      674.001        0.036
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (35 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (6 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]:
@@ -206482,23 +207008,23 @@
 85: 
 85: Dynamic load balancing report:
 85:  DLB was off during the run due to low measured imbalance.
-85:  Average load imbalance: 2.0%.
-85:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-85:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+85:  Average load imbalance: 4.3%.
+85:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+85:  Part of the total run time spent waiting due to load imbalance: 2.1%.
 85: 
 85: 
-85: NOTE: 28 % of the run time was spent communicating energies,
+85: NOTE: 23 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      188.9
+85:        Time:        0.002        0.001      192.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:      897.123        0.027
+85: Performance:      699.590        0.034
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (36 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (6 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11
 85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12
@@ -206560,18 +207086,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 28 % of the run time was spent communicating energies,
+85: NOTE: 25 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      189.8
+85:        Time:        0.002        0.001      190.9
 85:                  (ns/day)    (hour/ns)
-85: Performance:      914.095        0.026
+85: Performance:      670.468        0.036
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (363 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (17 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]:
@@ -206631,18 +207157,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 30 % of the run time was spent communicating energies,
+85: NOTE: 25 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      188.5
+85:        Time:        0.002        0.001      191.5
 85:                  (ns/day)    (hour/ns)
-85: Performance:      936.672        0.026
+85: Performance:      747.191        0.032
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (159 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (17 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14
 85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15
@@ -206704,18 +207230,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 28 % of the run time was spent communicating energies,
+85: NOTE: 24 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      189.6
+85:        Time:        0.002        0.001      192.5
 85:                  (ns/day)    (hour/ns)
-85: Performance:      838.861        0.029
+85: Performance:      696.230        0.034
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (23 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (17 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]:
@@ -206775,18 +207301,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 27 % of the run time was spent communicating energies,
+85: NOTE: 24 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      189.2
+85:        Time:        0.002        0.001      192.5
 85:                  (ns/day)    (hour/ns)
-85: Performance:      870.195        0.028
+85: Performance:      657.691        0.036
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (24 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (18 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17
 85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18
@@ -206848,18 +207374,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 29 % of the run time was spent communicating energies,
+85: NOTE: 25 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      189.0
+85:        Time:        0.002        0.001      192.5
 85:                  (ns/day)    (hour/ns)
-85: Performance:      968.520        0.025
+85: Performance:      781.570        0.031
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (67 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (17 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]:
@@ -206919,18 +207445,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 29 % of the run time was spent communicating energies,
+85: NOTE: 24 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      189.4
+85:        Time:        0.002        0.001      185.4
 85:                  (ns/day)    (hour/ns)
-85: Performance:      958.557        0.025
+85: Performance:      779.701        0.031
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (72 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (16 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]:
@@ -206990,18 +207516,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 28 % of the run time was spent communicating energies,
+85: NOTE: 25 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      189.1
+85:        Time:        0.002        0.001      192.3
 85:                  (ns/day)    (hour/ns)
-85: Performance:      977.226        0.025
+85: Performance:      760.166        0.032
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (51 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (17 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21
 85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22
@@ -207073,18 +207599,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 29 % of the run time was spent communicating energies,
+85: NOTE: 24 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      189.7
+85:        Time:        0.002        0.001      192.3
 85:                  (ns/day)    (hour/ns)
-85: Performance:      944.128        0.025
+85: Performance:      791.720        0.030
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (40 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (28 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]:
@@ -207144,18 +207670,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 29 % of the run time was spent communicating energies,
+85: NOTE: 23 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      189.2
+85:        Time:        0.002        0.001      191.6
 85:                  (ns/day)    (hour/ns)
-85: Performance:      927.350        0.026
+85: Performance:      799.287        0.030
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (25 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (28 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29
 85: 
 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]:
@@ -207215,18 +207741,18 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 28 % of the run time was spent communicating energies,
+85: NOTE: 23 % of the run time was spent communicating energies,
 85:       you might want to increase some nst* mdp options
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.002        0.001      188.8
+85:        Time:        0.002        0.001      192.1
 85:                  (ns/day)    (hour/ns)
-85: Performance:      931.721        0.026
+85: Performance:      745.825        0.032
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision)
 85: 
 85: Reading virtual site types...
-85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (30 ms)
+85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (27 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30
 85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31
@@ -207239,25 +207765,25 @@
 85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms)
 85: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35
 85: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms)
-85: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (1144 ms total)
+85: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (331 ms total)
 85: 
 85: [----------] Global test environment tear-down
-85: [==========] 37 tests from 2 test suites ran. (1152 ms total)
+85: [==========] 37 tests from 2 test suites ran. (339 ms total)
 85: [  PASSED  ] 37 tests.
-85/85 Test #85: MdrunVirtualSiteTests .....................   Passed    1.17 sec
+85/85 Test #85: MdrunVirtualSiteTests .....................   Passed    0.35 sec
 
 100% tests passed, 0 tests failed out of 85
 
 Label Time Summary:
-GTest              =  78.10 sec*proc (83 tests)
-IntegrationTest    =  27.19 sec*proc (26 tests)
-MpiTest            =  44.34 sec*proc (19 tests)
-QuickGpuTest       =   7.52 sec*proc (18 tests)
-SlowGpuTest        =  57.52 sec*proc (14 tests)
-SlowTest           =  48.59 sec*proc (13 tests)
-UnitTest           =   2.31 sec*proc (44 tests)
+GTest              =  74.53 sec*proc (83 tests)
+IntegrationTest    =  25.00 sec*proc (26 tests)
+MpiTest            =  41.26 sec*proc (19 tests)
+QuickGpuTest       =   6.36 sec*proc (18 tests)
+SlowGpuTest        =  54.66 sec*proc (14 tests)
+SlowTest           =  46.59 sec*proc (13 tests)
+UnitTest           =   2.94 sec*proc (44 tests)
 
-Total Test time (real) =  78.20 sec
+Total Test time (real) =  74.65 sec
 touch build-basic
 dh_testdir
 LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.1/build/mpi/lib /usr/bin/make -j12 -C build/mpi
@@ -207268,139 +207794,137 @@
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwlzh.c
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/parser.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractoption.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/errhandler.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/lmfit/lmmin.cpp
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar.cpp
-/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwlzh.c
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractoption.cpp
-/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/eigensolver.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractsection.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar.cpp
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/energyterm.cpp
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/nonbonded_bench.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar_neuralnetworkcompute.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/tmpi_malloc.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/basicoptions.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/gmx_arpack.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [  2%] Built target thread_mpi
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractsection.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/behaviorcollection.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/dict.c
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/fixpoint.c
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [  2%] Built target energyanalysis
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/matrix.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/fixpoint.c
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/sparsematrix.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffman.c
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffmem.c
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/nonbonded_bench.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[  2%] Built target lmfit_objlib
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/lz77.c
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/merge_sort.c
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/mtf.c
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/behaviorcollection.cpp
+[  2%] Built target lmfit_objlib
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/scanner.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoption.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/merge_sort.c
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[  2%] Built target mdrun_objlib
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/sparsematrix.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/mtf.c
+[  2%] Built target gmx_objlib
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoptionmanager.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/rle.c
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/options.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoptionmanager.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/vals16.c
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[  2%] Built target gmx_objlib
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/options.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsassigner.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/xtc2.c
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/xtc3.c
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[  2%] Built target mdrun_objlib
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/tng_io.c
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvaratoms.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsassigner.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/md5.c
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsvisitor.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/tng_io.c
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/treesupport.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/md5.c
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar_neuralnetworkcompute.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvaratoms.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_alb.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_histogram.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [  2%] Built target linearalgebra
 /usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend
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 /usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/output.cpp
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullcoordexpressionparser.cpp
 [  2%] Built target scanner
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_alb.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullutil.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/transformationcoordinate.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_histogram.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_histogram_reweight_amd.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_meta.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_restraint.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[  2%] Built target options
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_alchlambda.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_angles.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[  4%] Built target tng_io_obj
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_apath.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_combination.cpp
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[  2%] Built target options
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull_rotation.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_distances.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_gpath.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[  4%] Built target tng_io_obj
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_neuralnetwork.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[  4%] Built target pulling
+/usr/bin/make  -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color="
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+/usr/bin/make  -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/resourcedivision.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/taskassignment.cpp
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color="
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-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/findallgputasks.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/reportgpuusage.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/domdechelper.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/resourcedivision.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/taskassignment.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/usergpuids.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[  4%] Built target taskassignment
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/energydata.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/expandedensembleelement.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp
@@ -207494,8 +208022,6 @@
 [  9%] Built target colvars_objlib
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[  9%] Built target taskassignment
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/propagator.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/pullelement.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/referencetemperaturemanager.cpp
@@ -207528,6 +208054,7 @@
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/directoryenumerator.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/errorcodes.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/errorformat.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -MF CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/exceptions.cpp
 In file included from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:87:
 /build/reproducible-path/gromacs-2024.1/build/mpi/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined
    73 | #define HWLOC_VERSION "2.8.0"
@@ -207537,7 +208064,6 @@
 /usr/include/aarch64-linux-gnu/hwloc/autogen/config.h:15: note: this is the location of the previous definition
    15 | #define HWLOC_VERSION "2.10.0"
       | 
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -MF CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/exceptions.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/fatalerror.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/fileredirector.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/filestream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/filestream.cpp
@@ -207552,11 +208078,11 @@
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetreemdpwriter.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetreeserializer.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetreetransform.cpp
+cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/logger.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/loggerbuilder.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/message_string_collector.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/mpiinfo.cpp
-cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/niceheader.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/path.cpp.o -MF CMakeFiles/libgromacs.dir/utility/path.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/path.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/path.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -MF CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/physicalnodecommunicator.cpp
@@ -208323,82 +208849,86 @@
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color="
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/molecules.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdmodule.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[100%] Built target gmx
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdsignals.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/session.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/status.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/nbnxmsetuphelpers.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/system.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/version.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tpr.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/particlesequencer.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/particletype.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/resourceassignment.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/context.cpp
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[100%] Built target gmx
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/exceptions.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1
 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi.so.0 -o ../../lib/libgmxapi_mpi.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o  ../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi.so.0.4.0 ../../lib/libgmxapi_mpi.so.0 ../../lib/libgmxapi_mpi.so
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color="
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color="
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+/usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp/sessionresources.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/module.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/export_context.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/export_system.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp/sessionresources.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/export_tprfile.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/pycontext.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/pysystem.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_resources.dir/cmake_clean_target.cmake
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_resources.dir/link.txt --verbose=1
 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_resources.a CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o
@@ -208412,9 +208942,6 @@
 /usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/pycontext.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/pysystem.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1
 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o
@@ -208428,7 +208955,6 @@
 /usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp/nullpotential.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/pycontext_create.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/mpi_gromacs_support.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_test.dir/cmake_clean_target.cmake
@@ -208452,14 +208978,11 @@
 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -flto -Wl,-z,relro -Wl,-z,now -shared  -o ../../../../lib/myplugin.cpython-311-aarch64-linux-gnu.so CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o  ../../../../lib/libgmxapi_extension_ensemblepotential.a ../../../../lib/libgmxapi_extension_test.a ../../../../lib/libgmxapi_extension_resources.a ../../../../lib/libgmxapi_mpi.so.0.4.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.1/build/mpi/lib 
 lto-wrapper: warning: using serial compilation of 3 LTRANS jobs
 lto-wrapper: note: see the '-flto' option documentation for more information
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib.dir/link.txt --verbose=1
+/usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libnblib_gmx.so.0 -o ../../lib/libnblib_gmx.so.0.1.0 CMakeFiles/nblib.dir/box.cpp.o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o CMakeFiles/nblib.dir/integrator.cpp.o CMakeFiles/nblib.dir/interactions.cpp.o CMakeFiles/nblib.dir/molecules.cpp.o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o CMakeFiles/nblib.dir/particlesequencer.cpp.o CMakeFiles/nblib.dir/particletype.cpp.o CMakeFiles/nblib.dir/simulationstate.cpp.o CMakeFiles/nblib.dir/topologyhelpers.cpp.o CMakeFiles/nblib.dir/topology.cpp.o CMakeFiles/nblib.dir/tpr.cpp.o CMakeFiles/nblib.dir/virials.cpp.o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o CMakeFiles/nblib.dir/util/setup.cpp.o  -lm ../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/strip /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/gmxapi_staging/gmxapi/_gmxapi.cpython-311-aarch64-linux-gnu.so
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [100%] Built target _gmxapi
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/strip /build/reproducible-path/gromacs-2024.1/build/mpi/lib/myplugin.cpython-311-aarch64-linux-gnu.so
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[100%] Built target gmxapi_extension
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib.dir/link.txt --verbose=1
-/usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libnblib_gmx.so.0 -o ../../lib/libnblib_gmx.so.0.1.0 CMakeFiles/nblib.dir/box.cpp.o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o CMakeFiles/nblib.dir/integrator.cpp.o CMakeFiles/nblib.dir/interactions.cpp.o CMakeFiles/nblib.dir/molecules.cpp.o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o CMakeFiles/nblib.dir/particlesequencer.cpp.o CMakeFiles/nblib.dir/particletype.cpp.o CMakeFiles/nblib.dir/simulationstate.cpp.o CMakeFiles/nblib.dir/topologyhelpers.cpp.o CMakeFiles/nblib.dir/topology.cpp.o CMakeFiles/nblib.dir/tpr.cpp.o CMakeFiles/nblib.dir/virials.cpp.o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o CMakeFiles/nblib.dir/util/setup.cpp.o  -lm ../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/cmake -E cmake_symlink_library ../../lib/libnblib_gmx.so.0.1.0 ../../lib/libnblib_gmx.so.0 ../../lib/libnblib_gmx.so
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [100%] Built target nblib
@@ -208470,13 +208993,16 @@
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color="
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-/usr/bin/make  -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/eigensolver.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/lmfit/lmmin.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwt.c
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar.cpp
-/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/parser.cpp
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-/usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractoption.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/gmx_arpack.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/errhandler.cpp
-/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/eigensolver.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwlzh.c
+/usr/bin/make  -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build
+/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build
+/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build
 /usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/energyterm.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/lmfit/lmmin.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractoption.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar.cpp
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 /usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/energyterm.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 /usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/mdrun.cpp
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/gmx.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 [  1%] Built target release-version-info
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/legacymodules.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/coder.c
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwt.c
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
+[  3%] Built target thread_mpi
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/coder.c
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/matrix.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffmem.c
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/nonbonded_bench.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-[  3%] Built target thread_mpi
+[  3%] Built target gmx_objlib
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/lz77.c
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/merge_sort.c
+[  3%] Built target lmfit_objlib
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/mtf.c
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/rle.c
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/tng_compress.c
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-[  3%] Built target gmx_objlib
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/matrix.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/nonbonded_bench.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-[  3%] Built target lmfit_objlib
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/vals16.c
 [  3%] Built target energyanalysis
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/sparsematrix.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar_neuralnetworkcompute.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/vals16.c
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/warnmalloc.c
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/widemuldiv.c
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/xtc2.c
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/xtc3.c
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractsection.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvaratoms.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/md5.c
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractsection.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar_neuralnetworkcompute.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/behaviorcollection.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvaratoms.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoption.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias.cpp
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
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 /usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend
@@ -208631,57 +209156,54 @@
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/output.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_meta.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoption.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 [  3%] Built target scanner
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/options.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_meta.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_restraint.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsassigner.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/options.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_angles.cpp
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 [  5%] Built target tng_io_obj
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_angles.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_apath.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull_rotation.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull_rotation.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullcoordexpressionparser.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullutil.cpp
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_protein.cpp
+[  7%] Built target options
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_rotations.cpp
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-[  7%] Built target options
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidegpuusage.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarscript_commands_bias.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarscript_commands_colvar.cpp
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/findallgputasks.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 /usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/modularsimulator.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/taskassignment.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/mttk.cpp
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-[ 13%] Built target colvars_objlib
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/usergpuids.cpp
+[  9%] Built target taskassignment
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/nosehooverchains.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
+[ 13%] Built target colvars_objlib
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/propagator.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/pullelement.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/signallers.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-[ 13%] Built target taskassignment
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/topologyholder.cpp
@@ -208776,9 +209302,9 @@
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/inmemoryserializer.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/int64_to_int.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetree.cpp
-cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetreemdpwriter.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetreeserializer.cpp
+cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetreetransform.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/logger.cpp
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@@ -209553,45 +210079,45 @@
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/md.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdmodule.cpp
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi_d  ../../lib/libgromacs_mpi_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdsignals.cpp
+[ 94%] Built target gmx
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/nbnxmsetuphelpers.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/session.cpp
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/particlesequencer.cpp
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-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/box.cpp
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi_d  ../../lib/libgromacs_mpi_d.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/version.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tpr.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/gmxcalculatorcpu.cpp
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-[ 94%] Built target gmx
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/integrator.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/interactions.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/molecules.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/nbnxmsetuphelpers.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/particlesequencer.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/particletype.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tpr.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/topology.cpp
@@ -209615,9 +210141,9 @@
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color="
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color="
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@@ -209650,123 +210176,123 @@
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+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake
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-make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'.
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+make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'.
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-[  2%] Built target linearalgebra
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-[  2%] Built target mdrun_objlib
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[  1%] Built target thread_mpi
+[  1%] Built target scanner
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color="
+make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[  1%] Built target gmx_objlib
+[  1%] Built target lmfit_objlib
+[  1%] Built target energyanalysis
+[  2%] Built target tng_io_obj
+[  2%] Built target linearalgebra
 /usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-/usr/bin/make  -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build
+/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build
+[  2%] Built target mdrun_objlib
+[  2%] Built target release-version-info
+[  2%] Built target options
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/src/gtest-all.cc
+make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 /usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'.
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'.
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[  2%] Built target pulling
-/usr/bin/make  -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend
 [  5%] Built target colvars_objlib
+[  5%] Built target pulling
+/usr/bin/make  -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend
+/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
@@ -209791,11 +210317,11 @@
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [ 57%] Built target libgromacs
 /usr/bin/make  -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend
 /usr/bin/make  -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color="
@@ -209804,56 +210330,56 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'.
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 57%] Built target gmx
-/usr/bin/make  -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'.
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 /usr/bin/make  -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-/usr/bin/make  -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 57%] Built target gmxapi
 make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'.
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[ 57%] Built target gmx
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+/usr/bin/make  -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build
+/usr/bin/make  -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2024.1/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/spc2.top
-/usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color="
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color="
+make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [ 57%] Built target nblib
 /usr/bin/make  -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend
+/usr/bin/make  -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-/usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build
+/usr/bin/make  -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'.
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2024.1/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/spc2.top
+[ 57%] Built target gmxapi
+/usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+/usr/bin/make  -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color="
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'.
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-/usr/bin/make  -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+/usr/bin/make  -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'.
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-/usr/bin/make  -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build
-[ 57%] Built target gmxapi_extension_resources
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+/usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'.
+make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'.
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-/usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend
+[ 57%] Built target methane-water-integration
 [ 57%] Built target argon-forces-integration
+[ 57%] Built target gmxapi_extension_resources
+/usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color="
-[ 57%] Built target methane-water-integration
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 /usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
@@ -209876,7 +210402,7 @@
 
 
 There were 2 NOTEs
-Setting the LD random seed to -1073816915
+Setting the LD random seed to -152970497
 
 Generated 3 of the 3 non-bonded parameter combinations
 
@@ -209909,13 +210435,13 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-/usr/bin/make  -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/src/gtest_main.cc
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 /usr/bin/make  -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+/usr/bin/make  -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/src/gmock-all.cc
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/src/gtest_main.cc
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest_main.dir/link.txt --verbose=1
 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest_main.so.1.13.0 -o ../../../../lib/libgtest_main.so.1.13.0 CMakeFiles/gtest_main.dir/src/gtest_main.cc.o  ../../../../lib/libgtest.so.1.13.0 
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so
@@ -209929,20 +210455,22 @@
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 /usr/bin/make  -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 /usr/bin/make  -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o.d -o CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/tests/test_histogram.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_histogram-test.dir/link.txt --verbose=1
 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o" -o ../../../bin/gmxapi_extension_histogram-test  ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.1/build/mpi/lib 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [ 58%] Built target gmxapi_extension_histogram-test
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmock.dir/link.txt --verbose=1
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_bounding-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmock.so.1.13.0 -o ../../../../lib/libgmock.so.1.13.0 "CMakeFiles/gmock.dir/src/gmock-all.cc.o"  ../../../../lib/libgtest.so.1.13.0 
 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o" -o ../../../bin/gmxapi_extension_bounding-test  ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.1/build/mpi/lib 
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[ 58%] Built target gmxapi_extension_bounding-test
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmock.dir/link.txt --verbose=1
+/usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmock.so.1.13.0 -o ../../../../lib/libgmock.so.1.13.0 "CMakeFiles/gmock.dir/src/gmock-all.cc.o"  ../../../../lib/libgtest.so.1.13.0 
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgmock.so
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [ 58%] Built target gmock
@@ -209950,12 +210478,10 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/testutils /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/CMakeFiles/testutils.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 /usr/bin/make  -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/testutils -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/cmdlinetest.cpp.o -MF CMakeFiles/testutils.dir/cmdlinetest.cpp.o.d -o CMakeFiles/testutils.dir/cmdlinetest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/cmdlinetest.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/testutils -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/tinyxml2 -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/CMakeFiles/testutils.dir/conftest.cpp.o -MF CMakeFiles/testutils.dir/conftest.cpp.o.d -o CMakeFiles/testutils.dir/conftest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/conftest.cpp
-[ 58%] Built target gmxapi_extension_bounding-test
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/testsystems.cpp
+/usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+/usr/bin/make  -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+/usr/bin/make  -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/calc_verletbuf.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/testasserts_tests.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/moduletest.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/calcvir.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 59%] Built target utility-mpi-test
-/usr/bin/make  -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/mpitest.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simulatorcomparison.cpp
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/calc_verletbuf.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/calcvir.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests/colvars.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/testasserts_tests.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simulatorcomparison.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1
+/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o
+/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp
-[ 59%] Built target nonbonded-fep-test
+[ 59%] Built target nblib_test_infrastructure
 /usr/bin/make  -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color="
@@ -210141,15 +210651,10 @@
 /usr/bin/make  -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/exclusions.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 61%] Built target mdrun_test_infrastructure
+[ 59%] Built target applied_forces-test
 /usr/bin/make  -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests/mock_helptopic.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 61%] Built target applied_forces-test
+[ 59%] Built target nonbonded-fep-test
 /usr/bin/make  -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1
 /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o"
 /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a
-/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/kernel_test.cpp: In function 'std::pair<float, float> gmx::test::{anonymous}::combineLJParams(real, real, real, real, LJCombinationRule)':
-/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/kernel_test.cpp:186:80: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
-  186 |                                       const LJCombinationRule ljCombinationRule)
-      |                                                                                ^
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 61%] Built target onlinehelp-test-shared
+[ 59%] Built target onlinehelp-test-shared
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[ 59%] Built target testutils-test
 /usr/bin/make  -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color="
@@ -210196,21 +210705,21 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests/haloexchange_mpi.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/energydrifttracker.cpp
+/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/kernel_test.cpp: In function 'std::pair<float, float> gmx::test::{anonymous}::combineLJParams(real, real, real, real, LJCombinationRule)':
+/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/kernel_test.cpp:186:80: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
+  186 |                                       const LJCombinationRule ljCombinationRule)
+      |                                                                                ^
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+[ 61%] Built target density_fitting_applied_forces-test
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+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 62%] Built target awh-test
+[ 61%] Built target domdec-test
 /usr/bin/make  -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color="
@@ -210227,24 +210738,25 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fft/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fft/tests/fft.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fft/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/cstringutil.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/ebin.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 62%] Built target domdec-test
+[ 61%] Built target colvars_applied_forces-test
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/energyoutput.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 /usr/bin/make  -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/clfftinitializer.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/position_restraints.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 62%] Built target qmmm_applied_forces-test
+[ 61%] Built target qmmm_applied_forces-test
 /usr/bin/make  -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color="
@@ -210252,11 +210764,14 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/tests/cpuinfo.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/position_restraints.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 62%] Built target domdec-mpi-test
+[ 62%] Built target mdrun_test_infrastructure
 /usr/bin/make  -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color="
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/arrayrefwithpadding.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 62%] Built target colvars_applied_forces-test
+[ 62%] Built target domdec-mpi-test
 /usr/bin/make  -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/typecasts.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 [ 62%] Built target fft-test
 /usr/bin/make  -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
@@ -210310,8 +210817,7 @@
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/boxmatrix.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [ 63%] Built target nbnxm-test
 /usr/bin/make  -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend
@@ -210321,18 +210827,21 @@
 /usr/bin/make  -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/enerdata.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 64%] Built target listed_forces-test
 /usr/bin/make  -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/expanded.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests/helpformat.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -MF CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o.d -o CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/observablesreducer.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/coordinatetransformation.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1
+/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o"
+/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[ 63%] Built target mdrunutility-test-shared
 /usr/bin/make  -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color="
@@ -210340,37 +210849,21 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/abstractoptionstorage.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/tests/extents.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests/helpmanager.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/checkpointdata.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake
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-/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o"
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/keyvaluetreetransform.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/tests/com.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/tests/device_management.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 66%] Built target onlinehelp-test
+[ 64%] Built target awh-test
 /usr/bin/make  -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color="
@@ -210378,32 +210871,50 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/exponentialdistribution.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pmesplinespreadtest.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/tests/device_management.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/freeenergyparameters.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test  ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/normaldistribution.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 67%] Built target gpu_utils-test
+[ 66%] Built target onlinehelp-test
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/gammadistribution.cpp
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pmesplinespreadtest.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 68%] Built target hardware-test
+[ 67%] Built target hardware-test
 /usr/bin/make  -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color="
@@ -210411,18 +210922,11 @@
 /usr/bin/make  -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tables/tests/splinetable.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/logger.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/exponentialmovingaverage.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/tests/pbc.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/normaldistribution.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/seed.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/filenameoptionmanager.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1
 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/leapfrogtestdata.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 68%] Built target restraintpotential-test
+[ 67%] Built target restraintpotential-test
 /usr/bin/make  -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color="
@@ -210430,14 +210934,11 @@
 /usr/bin/make  -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 70%] Built target mdtypes-test
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 /usr/bin/make  -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/parrinellorahman.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 70%] Built target timing-test
+[ 70%] Built target mdspan-test
 /usr/bin/make  -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color="
@@ -210477,9 +210979,11 @@
 /usr/bin/make  -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/tests/pull.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/threefry.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1
 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/physicalnodecommunicator.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/leapfrogtestdata.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [ 70%] Built target pbcutil-test
 /usr/bin/make  -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend
@@ -210489,10 +210993,11 @@
 /usr/bin/make  -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/base.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/optionsassigner.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/enumerationhelpers.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pmetestcommon.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/functions.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1
 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/uniformintdistribution.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [ 70%] Built target taskassignment-test
 /usr/bin/make  -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend
@@ -210502,24 +211007,19 @@
 /usr/bin/make  -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/compat/tests/mp11.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 71%] Built target random-test
+[ 70%] Built target pull-test
 /usr/bin/make  -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1
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-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_chi.cpp
+[ 71%] Built target table-test
+/usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color="
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/uniformrealdistribution.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/keyvaluetreeserializer.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test  ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -lmuparser /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-[ 72%] Built target compat-test
+[ 71%] Built target ewald-test
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/stringutil.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/settle.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 72%] Built target ewald-test
+[ 72%] Built target random-test
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color="
@@ -210574,42 +211094,28 @@
 /usr/bin/make  -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp
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 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/settletestrunners.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 72%] Built target pdb2gmx2-test
+[ 72%] Built target mdtypes-test
 /usr/bin/make  -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color="
@@ -210617,31 +211123,28 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/datatest.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/typetraits.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests/correlationdataset.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/listoflists.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/genrestr.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 74%] Built target pdb2gmx3-test
+[ 74%] Built target gmxana-test
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 75%] Built target gmxana-test
+[ 74%] Built target pdb2gmx2-test
 /usr/bin/make  -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color="
@@ -210649,17 +211152,20 @@
 /usr/bin/make  -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/mock_datamodule.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/settletestrunners.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_floatingpoint.cpp
-[ 76%] Built target utility-test
+[ 75%] Built target pdb2gmx3-test
 /usr/bin/make  -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color="
@@ -210667,78 +211173,77 @@
 /usr/bin/make  -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/dump.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/updategroups.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/timeunitmanager.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1
 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/outputadapters.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/neldermead.cpp
-[ 77%] Built target energyanalysis-test
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/optimization.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/topsort.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/make_ndx.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 77%] Built target correlations-test
+[ 76%] Built target energyanalysis-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/nbsearch.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/paddedvector.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 77%] Built target topology-test
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-[ 79%] Built target analysisdata-test-shared
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+[ 76%] Built target topology-test
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/indexutil.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/compressed_x_output.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1
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+/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[ 77%] Built target analysisdata-test-shared
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color="
@@ -210746,58 +211251,70 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/updategroupscog.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/strconvert.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test  ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/helpwriting.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 79%] Built target gmxpreprocess-test
+[ 79%] Built target options-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/register.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/checkpoint.cpp
+/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector<float, std::allocator<float> > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)':
+/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
+  169 | std::vector<real> SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints)
+      |                   ^~~~~~~~~~~~
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/mrcdensitymap.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/stringutil.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 80%] Built target options-test
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_memory.cpp
+[ 79%] Built target tool-test
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/interactiveMD.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/multiple_time_stepping.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/outputfiles.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/requirements.cpp
-/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector<float, std::allocator<float> > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)':
-/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair<float, float>' when C++17 is enabled changed to match C++14 in GCC 10.1
-  169 | std::vector<real> SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints)
-      |                   ^~~~~~~~~~~~
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/convert-tpr.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color="
@@ -210805,51 +211322,41 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/ewaldsurfaceterm.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/mrcdensitymapheader.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[ 79%] Built target mdrun-output-test
+/usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/tpitest.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 81%] Built target mdrun-io-test
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/domain_decomposition.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/timecontrol.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/nonbonded_bench.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/testmodule.cpp
-[ 81%] Built target mdrun-output-test
+[ 81%] Built target mdrun-single-rank-algorithms-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color="
@@ -210881,11 +211404,13 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/multisimtest.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[ 81%] Built target coordinateio-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color="
@@ -210893,24 +211418,42 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/typetraits.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/pmetest.cpp
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-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 84%] Built target mdrun-single-rank-algorithms-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color="
@@ -210919,7 +211462,7 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 84%] Built target coordinateio-test
+[ 84%] Built target simd-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color="
@@ -210927,24 +211470,12 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/replicaexchange_equivalence.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/normalmodes.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+[ 84%] Built target mdrun-multisim-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color="
@@ -210952,12 +211483,10 @@
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 84%] Built target mdrun-mpi-pme-test
+[ 84%] Built target mdrun-multisim-replex-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color="
@@ -210965,11 +211494,12 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/freeenergy.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 84%] Built target mdrun-multisim-test
+[ 85%] Built target utility-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color="
@@ -210977,19 +211507,13 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/pull.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-[ 85%] Built target fileio-test
+[ 88%] Built target mdrun-mpi-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color="
@@ -211011,10 +211531,17 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simulator.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions_coupling.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 85%] Built target mdrun-coordination-basic-test
+[ 89%] Built target selection-test
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color="
@@ -211022,12 +211549,8 @@
 /usr/bin/make  -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/virtualsites.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 87%] Built target simd-test
+[ 89%] Built target mdrun-mpi-pme-test
 /usr/bin/make  -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color="
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 /usr/bin/make  -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/restraint.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions_constraints.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 88%] Built target mdrun-coordination-coupling-test
+[ 89%] Built target mdrun-test
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/context.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1
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-[ 89%] Built target mdrun-mpi-test
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/runner.cpp
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[ 89%] Built target mdrun-fep-test
 /usr/bin/make  -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake "--color="
@@ -211068,26 +211599,29 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow/tests/workflow.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/restraint.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 89%] Built target mdrun-fep-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color="
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/runner.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/integrator.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 90%] Built target mdrun-non-integrator-test
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color="
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/box.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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@@ -211109,46 +211638,48 @@
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-[ 90%] Built target workflow-details-mpi-test
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test  ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/runner.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[ 93%] Built target workflow-details-test
+/usr/bin/make  -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/util/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color="
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 /usr/bin/make  -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/util/tests/setup.cpp
-[ 92%] Built target workflow-details-test
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[ 93%] Built target mdrun-coordination-constraints-test
 /usr/bin/make  -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color="
@@ -211156,35 +211687,22 @@
 /usr/bin/make  -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/nbkernelsystem.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/gmxcalculator.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 92%] Built target mdrun-pull-test
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/interactions.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/status.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 93%] Built target selection-test
+[ 93%] Built target mdrun-vsites-test
 /usr/bin/make  -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color="
@@ -211192,25 +211710,27 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test  ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 93%] Built target nblib-tpr-test
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/analysisdata.cpp
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 93%] Built target nblib-util-test
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 /usr/bin/make  -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color="
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/status.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [ 93%] Built target nblib-integrator-test
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test  ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/status.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[ 93%] Built target nblib-util-test
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/stopsignaler.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1
 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/simstate.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
 [ 93%] Built target mdrunutility-mpi-test
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.cpp
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 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test  ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/version.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [ 93%] Built target mdrunutility-test
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/topology.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 94%] Built target gmxapi-mpi-test
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/version.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/filenm.cpp
+[ 93%] Built target gmxapi-test
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/nbnxmsetup.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/virials.cpp
 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test  ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/arraydata.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 96%] Built target nblib-integration-test
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/dssp.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp
+[ 94%] Built target nblib-integration-test
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 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 96%] Built target gmxapi-test
+[ 96%] Built target gmxapi-mpi-test
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[ 96%] Built target commandline-test
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/msd.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/pairdist.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/transformations.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [ 96%] Built target analysisdata-test
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/sasa.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/select.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/scattering.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test  ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[ 96%] Built target commandline-test
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trajectory.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/unionfind.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp
@@ -211324,14 +211850,14 @@
 make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'.
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [ 97%] Built target nblib-tests
+cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1
+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test  ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[ 97%] Built target nblib-listed-forces-test
 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1
 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test  ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 [100%] Built target trajectoryanalysis-test
-cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1
-/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG   -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test  ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/13/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a 
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[100%] Built target nblib-listed-forces-test
 /usr/bin/make  -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/CMakeFiles/tests.dir/DependInfo.cmake "--color="
@@ -211400,7 +211926,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to -352388705
+1: Setting the LD random seed to -1610614789
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -211423,10 +211949,10 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.035        0.017      199.4
+1:        Time:        0.002        0.001      191.2
 1:                  (ns/day)    (hour/ns)
-1: Performance:       28.939        0.829
-1: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (318 ms)
+1: Performance:      521.455        0.046
+1: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (185 ms)
 1: [ RUN      ] GmxApiTest.RunnerBasicMD
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -211458,7 +211984,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to -336727170
+1: Setting the LD random seed to -405082149
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -211480,14 +212006,11 @@
 1: 
 1: Writing final coordinates.
 1: 
-1: NOTE: 10 % of the run time was spent in pair search,
-1:       you might want to increase nstlist (this has no effect on accuracy)
-1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.033        0.016      199.3
+1:        Time:        0.001        0.001      187.4
 1:                  (ns/day)    (hour/ns)
-1: Performance:       30.972        0.775
-1: [       OK ] GmxApiTest.RunnerBasicMD (162 ms)
+1: Performance:      838.281        0.029
+1: [       OK ] GmxApiTest.RunnerBasicMD (148 ms)
 1: [ RUN      ] GmxApiTest.RunnerReinitialize
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -211523,7 +212046,7 @@
 1: 
 1: Received the remote INT/TERM signal, stopping within 200 steps
 1: 
-1: Setting the LD random seed to -135364993
+1: Setting the LD random seed to -539836485
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -211546,9 +212069,9 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.168        0.084      199.9
+1:        Time:        0.002        0.001      192.1
 1:                  (ns/day)    (hour/ns)
-1: Performance:       42.138        0.570
+1: Performance:     3692.811        0.006
 1: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 1: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212
 1: 
@@ -211566,10 +212089,10 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.169        0.084      199.9
+1:        Time:        0.002        0.001      191.6
 1:                  (ns/day)    (hour/ns)
-1: Performance:       42.032        0.571
-1: [       OK ] GmxApiTest.RunnerReinitialize (322 ms)
+1: Performance:     3575.551        0.007
+1: [       OK ] GmxApiTest.RunnerReinitialize (149 ms)
 1: [ RUN      ] GmxApiTest.RunnerChainedMD
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -211601,7 +212124,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 2 steps,      0.0 ps.
-1: Setting the LD random seed to -71379206
+1: Setting the LD random seed to -84550
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -211624,9 +212147,9 @@
 1: Writing final coordinates.
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.035        0.017      199.2
+1:        Time:        0.001        0.001      187.2
 1:                  (ns/day)    (hour/ns)
-1: Performance:       29.066        0.826
+1: Performance:      887.324        0.027
 1: trr version: GMX_trn_file (single precision)
 1: 
 1: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -211664,15 +212187,12 @@
 1: 
 1: Writing final coordinates.
 1: 
-1: NOTE: 11 % of the run time was spent in pair search,
-1:       you might want to increase nstlist (this has no effect on accuracy)
-1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.031        0.016      199.4
+1:        Time:        0.001        0.001      192.4
 1:                  (ns/day)    (hour/ns)
-1: Performance:       32.574        0.737
+1: Performance:      901.259        0.027
 1: 
-1: [       OK ] GmxApiTest.RunnerChainedMD (193 ms)
+1: [       OK ] GmxApiTest.RunnerChainedMD (147 ms)
 1: [ RUN      ] GmxApiTest.Status
 1: [       OK ] GmxApiTest.Status (0 ms)
 1: [ RUN      ] GmxApiTest.ApiRunnerStopSignalClient
@@ -211706,7 +212226,7 @@
 1:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 1: starting mdrun 'Water and methane'
 1: 4 steps,      0.0 ps.
-1: Setting the LD random seed to 1996089183
+1: Setting the LD random seed to 1945591535
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -211728,13 +212248,13 @@
 1: 
 1: Writing final coordinates.
 1: 
-1: NOTE: 21 % of the run time was spent in pair search,
+1: NOTE: 10 % of the run time was spent in pair search,
 1:       you might want to increase nstlist (this has no effect on accuracy)
 1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.057        0.029      199.5
+1:        Time:        0.001        0.001      189.1
 1:                  (ns/day)    (hour/ns)
-1: Performance:       29.286        0.820
+1: Performance:     1282.226        0.019
 1: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps
 1: Changing nstlist from 10 to 1, rlist from 1.068 to 1
@@ -211751,14 +212271,11 @@
 1: starting mdrun 'Water and methane'
 1: 4 steps,      0.0 ps.
 1: 
-1: NOTE: 18 % of the run time was spent in pair search,
-1:       you might want to increase nstlist (this has no effect on accuracy)
-1: 
 1:                Core t (s)   Wall t (s)        (%)
-1:        Time:        0.027        0.014      199.2
+1:        Time:        0.001        0.001      186.3
 1:                  (ns/day)    (hour/ns)
-1: Performance:       24.587        0.976
-1: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (201 ms)
+1: Performance:      655.664        0.037
+1: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (148 ms)
 1: [ RUN      ] GmxApiTest.SystemConstruction
 1: Generating 1-4 interactions: fudge = 0.5
 1: 
@@ -211777,7 +212294,7 @@
 1: 
 1: 
 1: There were 2 NOTEs
-1: Setting the LD random seed to -411648769
+1: Setting the LD random seed to -539247778
 1: 
 1: Generated 331705 of the 331705 non-bonded parameter combinations
 1: 
@@ -211796,17 +212313,17 @@
 1: Note that mdrun will redetermine rlist based on the actual pair-list setup
 1: 
 1: This run will generate roughly 0 Mb of data
-1: [       OK ] GmxApiTest.SystemConstruction (208 ms)
+1: [       OK ] GmxApiTest.SystemConstruction (139 ms)
 1: [ RUN      ] GmxApiTest.SaneVersionComparisons
 1: [       OK ] GmxApiTest.SaneVersionComparisons (0 ms)
 1: [ RUN      ] GmxApiTest.VersionNamed0_1_Features
 1: [       OK ] GmxApiTest.VersionNamed0_1_Features (0 ms)
-1: [----------] 9 tests from GmxApiTest (1407 ms total)
+1: [----------] 9 tests from GmxApiTest (917 ms total)
 1: 
 1: [----------] Global test environment tear-down
-1: [==========] 9 tests from 1 test suite ran. (1411 ms total)
+1: [==========] 9 tests from 1 test suite ran. (927 ms total)
 1: [  PASSED  ] 9 tests.
- 1/89 Test  #1: GmxapiExternalInterfaceTests .................   Passed    1.95 sec
+ 1/89 Test  #1: GmxapiExternalInterfaceTests .................   Passed    1.12 sec
 test 2
       Start  2: GmxapiMpiTests
 
@@ -211817,25 +212334,34 @@
 2: [----------] Global test environment set-up.
 2: [----------] 13 tests from GmxApiTest
 2: [ RUN      ] GmxApiTest.AllContext
-2: [       OK ] GmxApiTest.AllContext (12 ms)
+2: [       OK ] GmxApiTest.AllContext (10 ms)
 2: [ RUN      ] GmxApiTest.NullContext
 2: [       OK ] GmxApiTest.NullContext (0 ms)
 2: [ RUN      ] GmxApiTest.MpiWorldContext
-2: [       OK ] GmxApiTest.MpiWorldContext (4 ms)
+2: [       OK ] GmxApiTest.MpiWorldContext (8 ms)
 2: [ RUN      ] GmxApiTest.MpiSplitContext
-2: [       OK ] GmxApiTest.MpiSplitContext (13 ms)
+2: [       OK ] GmxApiTest.MpiSplitContext (7 ms)
 2: [ RUN      ] GmxApiTest.ApiRunnerRestrainedMD
-2: Setting the LD random seed to -17260553
-2: Setting the LD random seed to 2003826685
+2: Setting the LD random seed to -78906667
+2: Setting the LD random seed to 2130135007
 2: 
-2: Generating 1-4 interactions: fudge = 0.5
 2: Generated 331705 of the 331705 non-bonded parameter combinations
+2: Generating 1-4 interactions: fudge = 0.5
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: Generating 1-4 interactions: fudge = 0.5
 2: 
 2: Generated 331705 of the 331705 1-4 parameter combinations
 2: 
+2: Excluding 2 bonded neighbours molecule type 'SOL'
+2: 
+2: Excluding 3 bonded neighbours molecule type 'methane'
+2: 
+2: Generated 331705 of the 331705 1-4 parameter combinations
+2: 
+2: Excluding 2 bonded neighbours molecule type 'SOL'
+2: 
+2: Excluding 3 bonded neighbours molecule type 'methane'
 2: 
 2: NOTE 1 [file spc_and_methane.top, line 33]:
 2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
@@ -211843,20 +212369,9 @@
 2:   the time step of 2.0e-03 ps.
 2:   Maybe you forgot to change the constraints mdp option.
 2: 
-2: Number of degrees of freedom in T-Coupling group System is 18.00
-2: Excluding 2 bonded neighbours molecule type 'SOL'
-2: 
-2: Excluding 3 bonded neighbours molecule type 'methane'
 2: 
 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-2: 
-2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
-2: 
-2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm
-2: 
-2: Note that mdrun will redetermine rlist based on the actual pair-list setup
-2: 
-2: This run will generate roughly 0 Mb of data
+2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -211866,27 +212381,23 @@
 2: 
 2: There were 2 NOTEs
 2: 
-2: Generated 331705 of the 331705 1-4 parameter combinations
+2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
 2: 
-2: Excluding 2 bonded neighbours molecule type 'SOL'
+2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm
 2: 
-2: Excluding 3 bonded neighbours molecule type 'methane'
+2: Note that mdrun will redetermine rlist based on the actual pair-list setup
+2: 
+2: This run will generate roughly 0 Mb of data
 2: 
 2: NOTE 1 [file spc_and_methane.top, line 33]:
 2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
-2:   estimated o
-2: scillational period of 1.1e-02 ps, which is less than 10 times
+2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
 2:   the time step of 2.0e-03 ps.
 2:   Maybe you forgot to change the constraints mdp option.
 2: 
 2: Number of degrees of freedom in T-Coupling group System is 18.00
-2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-2: 
-2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
-2: 
-2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm
 2: 
-2: Note that mdrun will redetermine rlist based on the actual pair-list setup
+2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -211894,9 +212405,15 @@
 2: 
 2: 
 2: 
-2: This run will generate roughly 0 Mb of data
-2: 
 2: There were 2 NOTEs
+2: 
+2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
+2: 
+2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm
+2: 
+2: Note that mdrun will redetermine rlist based on the actual pair-list setup
+2: 
+2: This run will generate roughly 0 Mb of data
 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 2: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212
 2: 
@@ -211910,22 +212427,18 @@
 2: 2 steps,      0.0 ps.
 2: 
 2: Writing final coordinates.
-2: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (321 ms)
-2: 
-2: NOTE: 12 % of the run time was spent in domain decomposition,
-2:       4 % of the run time was spent in pair search,
-2:       you might want to increase nstlist (this has no effect on accuracy)
 2: 
-2: NOTE: 25 % of the run time was spent communicating energies,
+2: NOTE: 26 % of the run time was spent communicating energies,
 2:       you might want to increase some nst* mdp options
 2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.004        0.001      378.7
+2:        Time:        0.004        0.001      379.1
 2:                  (ns/day)    (hour/ns)
-2: Performance:      479.965        0.050
+2: Performance:      510.486        0.047
+2: [       OK ] GmxApiTest.ApiRunnerRestrainedMD (175 ms)
 2: [ RUN      ] GmxApiTest.RunnerBasicMD
-2: Setting the LD random seed to -75497489
-2: Setting the LD random seed to 2147450751
+2: Setting the LD random seed to 2074074622
+2: Setting the LD random seed to -436215297
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: Generating 1-4 interactions: fudge = 0.5
@@ -211939,21 +212452,21 @@
 2: 
 2: Excluding 3 bonded neighbours molecule type 'methane'
 2: 
+2: Generated 331705 of the 331705 1-4 parameter combinations
+2: 
+2: Excluding 2 bonded neighbours molecule type 'SOL'
+2: 
+2: Excluding 3 bonded neighbours molecule type 'methane'
+2: 
 2: NOTE 1 [file spc_and_methane.top, line 33]:
 2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
 2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
 2:   the time step of 2.0e-03 ps.
 2:   Maybe you forgot to change the constraints mdp option.
 2: 
-2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-2: 
-2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
-2: 
-2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm
-2: 
-2: Note that mdrun will redetermine rlist based on the actual pair-list setup
+2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -211961,15 +212474,15 @@
 2: 
 2: 
 2: 
-2: This run will generate roughly 0 Mb of data
-2: 
 2: There were 2 NOTEs
 2: 
-2: Generated 331705 of the 331705 1-4 parameter combinations
+2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
 2: 
-2: Excluding 2 bonded neighbours molecule type 'SOL'
+2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm
 2: 
-2: Excluding 3 bonded neighbours molecule type 'methane'
+2: Note that mdrun will redetermine rlist based on the actual pair-list setup
+2: 
+2: This run will generate roughly 0 Mb of data
 2: 
 2: NOTE 1 [file spc_and_methane.top, line 33]:
 2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
@@ -211977,9 +212490,9 @@
 2:   the time step of 2.0e-03 ps.
 2:   Maybe you forgot to change the constraints mdp option.
 2: 
-2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
 2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
 2: 
@@ -211987,13 +212500,13 @@
 2: 
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
+2: This run will generate roughly 0 Mb of data
 2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
 2:   You might want to consider using PME electrostatics.
 2: 
 2: 
-2: This run will generate roughly 0 Mb of data
 2: 
 2: There were 2 NOTEs
 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -212010,21 +212523,17 @@
 2: 
 2: Writing final coordinates.
 2: 
-2: NOTE: 12 % of the run time was spent in domain decomposition,
-2:       4 % of the run time was spent in pair search,
-2:       you might want to increase nstlist (this has no effect on accuracy)
-2: 
 2: NOTE: 27 % of the run time was spent communicating energies,
 2:       you might want to increase some nst* mdp options
 2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.004        0.001      377.1
+2:        Time:        0.004        0.001      373.3
 2:                  (ns/day)    (hour/ns)
-2: Performance:      537.561        0.045
-2: [       OK ] GmxApiTest.RunnerBasicMD (237 ms)
+2: Performance:      528.858        0.045
+2: [       OK ] GmxApiTest.RunnerBasicMD (157 ms)
 2: [ RUN      ] GmxApiTest.RunnerReinitialize
-2: Setting the LD random seed to -28945
-2: Setting the LD random seed to -336106017
+2: Setting the LD random seed to -294936587
+2: Setting the LD random seed to -6330585
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: Generating 1-4 interactions: fudge = 0.5
@@ -212038,15 +212547,21 @@
 2: 
 2: Excluding 3 bonded neighbours molecule type 'methane'
 2: 
+2: Generated 331705 of the 331705 1-4 parameter combinations
+2: 
+2: Excluding 2 bonded neighbours molecule type 'SOL'
+2: 
+2: Excluding 3 bonded neighbours molecule type 'methane'
+2: 
 2: NOTE 1 [file spc_and_methane.top, line 33]:
 2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
-2:   estimated o
-2: scillational period of 1.1e-02 ps, which is less than 10 times
+2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
 2:   the time step of 2.0e-03 ps.
 2:   Maybe you forgot to change the constraints mdp option.
 2: 
-2: Number of degrees of freedom in T-Coupling group System is 18.00
+2: 
 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
 2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
 2: 
@@ -212054,46 +212569,40 @@
 2: 
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
+2: This run will generate roughly 0 Mb of data
+2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
 2:   You might want to consider using PME electrostatics.
 2: 
 2: 
 2: 
-2: This run will generate roughly 0 Mb of data
-2: 
 2: There were 2 NOTEs
 2: 
-2: Generated 331705 of the 331705 1-4 parameter combinations
-2: 
-2: Excluding 2 bonded neighbours molecule type 'SOL'
+2: NOTE 1 [file spc_and_methane.top, line 33]:
+2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
+2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
+2:   the time step of 2.0e-03 ps.
+2:   Maybe you forgot to change the constraints mdp option.
 2: 
-2: Excluding 3 bonded neighbours molecule type 'methane'
 2: 
 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
 2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
 2: 
 2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm
 2: 
-2: 
-2: NOTE 1 [file spc_and_methane.top, line 33]:
-2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
-2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
-2:   the time step of 2.0e-03 ps.
-2:   Maybe you forgot to change the constraints mdp option.
-2: 
-2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
+2: This run will generate roughly 0 Mb of data
+2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
 2:   You might want to consider using PME electrostatics.
 2: 
 2: 
 2: 
-2: This run will generate roughly 0 Mb of data
-2: 
 2: There were 2 NOTEs
 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 2: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212
@@ -212117,17 +212626,13 @@
 2: 
 2: Writing final coordinates.
 2: 
-2: NOTE: 12 % of the run time was spent in domain decomposition,
-2:       2 % of the run time was spent in pair search,
-2:       you might want to increase nstlist (this has no effect on accuracy)
-2: 
-2: NOTE: 17 % of the run time was spent communicating energies,
+2: NOTE: 13 % of the run time was spent communicating energies,
 2:       you might want to increase some nst* mdp options
 2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.011        0.003      390.8
+2:        Time:        0.008        0.002      389.2
 2:                  (ns/day)    (hour/ns)
-2: Performance:     1317.867        0.018
+2: Performance:     1773.060        0.014
 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 2: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212
 2: 
@@ -212141,21 +212646,30 @@
 2: 20 steps,      0.0 ps.
 2: 
 2: Writing final coordinates.
-2: [       OK ] GmxApiTest.RunnerReinitialize (289 ms)
+2: 
+2: NOTE: 15 % of the run time was spent communicating energies,
+2:       you might want to increase some nst* mdp options
 2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.032        0.008      396.9
+2:        Time:        0.008        0.002      389.0
 2:                  (ns/day)    (hour/ns)
-2: Performance:      438.337        0.055
+2: Performance:     1763.907        0.014
+2: [       OK ] GmxApiTest.RunnerReinitialize (157 ms)
 2: [ RUN      ] GmxApiTest.RunnerChainedMD
-2: Setting the LD random seed to -67700765
-2: Setting the LD random seed to -706970758
+2: Setting the LD random seed to 1202580269
+2: Setting the LD random seed to -370278933
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
-2: Generating 1-4 interactions: fudge = 0.5
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
 2: Generating 1-4 interactions: fudge = 0.5
+2: Generating 1-4 interactions: fudge = 0.5
+2: 
+2: Generated 331705 of the 331705 1-4 parameter combinations
+2: 
+2: Excluding 2 bonded neighbours molecule type 'SOL'
+2: 
+2: Excluding 3 bonded neighbours molecule type 'methane'
 2: 
 2: Generated 331705 of the 331705 1-4 parameter combinations
 2: 
@@ -212179,22 +212693,16 @@
 2: 
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
+2: This run will generate roughly 0 Mb of data
 2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
 2:   You might want to consider using PME electrostatics.
 2: 
 2: 
-2: This run will generate roughly 0 Mb of data
 2: 
 2: There were 2 NOTEs
 2: 
-2: Generated 331705 of the 331705 1-4 parameter combinations
-2: 
-2: Excluding 2 bonded neighbours molecule type 'SOL'
-2: 
-2: Excluding 3 bonded neighbours molecule type 'methane'
-2: 
 2: NOTE 1 [file spc_and_methane.top, line 33]:
 2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
 2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
@@ -212205,21 +212713,21 @@
 2: 
 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 2: 
-2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
-2: 
-2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm
-2: 
-2: Note that mdrun will redetermine rlist based on the actual pair-list setup
-2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
 2:   You might want to consider using PME electrostatics.
 2: 
 2: 
 2: 
-2: This run will generate roughly 0 Mb of data
-2: 
 2: There were 2 NOTEs
+2: 
+2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
+2: 
+2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm
+2: 
+2: Note that mdrun will redetermine rlist based on the actual pair-list setup
+2: 
+2: This run will generate roughly 0 Mb of data
 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 2: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212
 2: 
@@ -212234,33 +212742,20 @@
 2: 
 2: Writing final coordinates.
 2: 
-2: NOTE: 20 % of the run time was spent in domain decomposition,
-2:       3 % of the run time was spent in pair search,
-2:       you might want to increase nstlist (this has no effect on accuracy)
-2: 
-2: NOTE: 24 % of the run time was spent communicating energies,
+2: NOTE: 28 % of the run time was spent communicating energies,
 2:       you might want to increase some nst* mdp options
 2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.005        0.001      382.3
+2:        Time:        0.004        0.001      377.4
 2:                  (ns/day)    (hour/ns)
-2: Performance:      382.279        0.063
+2: Performance:      533.777        0.045
 2: trr version: GMX_trn_file (single precision)
 2: 
-2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-2: Setting nsteps to 4
-2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-2: Changing nstlist from 10 to 25, rlist from 1.059 to 1.187
-2: 
-2: Using 2 MPI processes
-2: 
-2: Non-default thread affinity set, disabling internal thread affinity
-2: 
-2: Using 2 OpenMP threads per MPI process
-2: 
 2: trr version: GMX_trn_file (single precision)
 2: 
 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+2: Setting nsteps to 4
 2: Setting nsteps to 4
 2: Input file:
 2:   Run start step                                     0     
@@ -212296,35 +212791,41 @@
 2:   Run end step                                       4     
 2:   Run end time                               0.0078125 ps  
 2: 
+2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+2: Changing nstlist from 10 to 25, rlist from 1.059 to 1.187
+2: 
+2: Using 2 MPI processes
+2: 
+2: Non-default thread affinity set, disabling internal thread affinity
+2: 
+2: Using 2 OpenMP threads per MPI process
+2: 
 2: starting mdrun 'Water and methane'
 2: 4 steps,      0.0 ps (continuing from step 2,      0.0 ps).
 2: 
 2: Writing final coordinates.
 2: 
-2: 
-2: NOTE: 11 % of the run time was spent in pair search,
-2:       you might want to increase nstlist (this has no effect on accuracy)
-2: 
-2: NOTE: 28 % of the run time was spent communicating energies,
+2: NOTE: 31 % of the run time was spent communicating energies,
 2:       you might want to increase some nst* mdp options
 2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.004        0.001      381.3
+2:        Time:        0.003        0.001      379.5
 2:                  (ns/day)    (hour/ns)
-2: Performance:      486.787        0.049
+2: Performance:      637.552        0.038
 2: 
-2: [       OK ] GmxApiTest.RunnerChainedMD (168 ms)
+2: 
+2: [       OK ] GmxApiTest.RunnerChainedMD (154 ms)
 2: [ RUN      ] GmxApiTest.Status
 2: [       OK ] GmxApiTest.Status (0 ms)
 2: [ RUN      ] GmxApiTest.ApiRunnerStopSignalClient
-2: Setting the LD random seed to 2013264377
-2: Setting the LD random seed to -293667977
+2: Setting the LD random seed to 2071953339
+2: Setting the LD random seed to 2008742379
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
-2: Generating 1-4 interactions: fudge = 0.5
-2: Generating 1-4 interactions: fudge = 0.5
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
+2: Generating 1-4 interactions: fudge = 0.5
+2: Generating 1-4 interactions: fudge = 0.5
 2: 
 2: Generated 331705 of the 331705 1-4 parameter combinations
 2: 
@@ -212332,6 +212833,11 @@
 2: 
 2: Excluding 3 bonded neighbours molecule type 'methane'
 2: 
+2: Generated 331705 of the 331705 1-4 parameter combinations
+2: 
+2: Excluding 2 bonded neighbours molecule type 'SOL'
+2: 
+2: Excluding 3 bonded neighbours molecule type 'methane'
 2: 
 2: NOTE 1 [file spc_and_methane.top, line 33]:
 2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
@@ -212339,30 +212845,25 @@
 2:   the time step of 2.0e-03 ps.
 2:   Maybe you forgot to change the constraints mdp option.
 2: 
-2: Number of degrees of freedom in T-Coupling group System is 18.00
-2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-2: 
-2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
-2: 
-2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm
-2: 
-2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
+2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
 2:   You might want to consider using PME electrostatics.
 2: 
 2: 
-2: This run will generate roughly 0 Mb of data
 2: 
 2: There were 2 NOTEs
 2: 
-2: Generated 331705 of the 331705 1-4 parameter combinations
+2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
 2: 
-2: Excluding 2 bonded neighbours molecule type 'SOL'
+2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm
 2: 
-2: Excluding 3 bonded neighbours molecule type 'methane'
+2: Note that mdrun will redetermine rlist based on the actual pair-list setup
+2: 
+2: This run will generate roughly 0 Mb of data
 2: 
 2: NOTE 1 [file spc_and_methane.top, line 33]:
 2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
@@ -212370,9 +212871,9 @@
 2:   the time step of 2.0e-03 ps.
 2:   Maybe you forgot to change the constraints mdp option.
 2: 
-2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
 2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
 2: 
@@ -212380,14 +212881,14 @@
 2: 
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
+2: This run will generate roughly 0 Mb of data
+2: 
 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
 2:   You might want to consider using PME electrostatics.
 2: 
 2: 
 2: 
-2: This run will generate roughly 0 Mb of data
-2: 
 2: There were 2 NOTEs
 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 2: Changing nstlist from 10 to 1, rlist from 1.068 to 1
@@ -212405,23 +212906,24 @@
 2: 
 2: 
 2: Dynamic load balancing report:
-2:  DLB was off during the run due to low measured imbalance.
-2:  Average load imbalance: 10.9%.
-2:  The balanceable part of the MD step is 15%, load imbalance is computed from this.
-2:  Part of the total run time spent waiting due to load imbalance: 1.7%.
+2:  DLB was turned on during the run due to measured imbalance.
+2:  Average load imbalance: 12.2%.
+2:  The balanceable part of the MD step is 21%, load imbalance is computed from this.
+2:  Part of the total run time spent waiting due to load imbalance: 2.6%.
+2:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 2: 
 2: 
-2: NOTE: 30 % of the run time was spent in domain decomposition,
-2:       8 % of the run time was spent in pair search,
+2: NOTE: 24 % of the run time was spent in domain decomposition,
+2:       11 % of the run time was spent in pair search,
 2:       you might want to increase nstlist (this has no effect on accuracy)
 2: 
-2: NOTE: 20 % of the run time was spent communicating energies,
+2: NOTE: 18 % of the run time was spent communicating energies,
 2:       you might want to increase some nst* mdp options
 2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.007        0.002      386.6
+2:        Time:        0.005        0.001      384.3
 2:                  (ns/day)    (hour/ns)
-2: Performance:      470.698        0.051
+2: Performance:      597.542        0.040
 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps
 2: Changing nstlist from 10 to 1, rlist from 1.068 to 1
@@ -212435,41 +212937,36 @@
 2: 
 2: starting mdrun 'Water and methane'
 2: 4 steps,      0.0 ps.
-2: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (179 ms)
 2: 
 2: 
 2: Dynamic load balancing report:
 2:  DLB was off during the run due to low measured imbalance.
-2:  Average load imbalance: 5.2%.
-2:  The balanceable part of the MD step is 10%, load imbalance is computed from this.
-2:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+2:  Average load imbalance: 11.8%.
+2:  The balanceable part of the MD step is 17%, load imbalance is computed from this.
+2:  Part of the total run time spent waiting due to load imbalance: 2.0%.
 2: 
 2: 
-2: NOTE: 31 % of the run time was spent in domain decomposition,
-2:       7 % of the run time was spent in pair search,
+2: NOTE: 19 % of the run time was spent in domain decomposition,
+2:       8 % of the run time was spent in pair search,
 2:       you might want to increase nstlist (this has no effect on accuracy)
 2: 
-2: NOTE: 21 % of the run time was spent communicating energies,
+2: NOTE: 23 % of the run time was spent communicating energies,
 2:       you might want to increase some nst* mdp options
 2: 
 2:                Core t (s)   Wall t (s)        (%)
-2:        Time:        0.004        0.001      380.5
+2:        Time:        0.004        0.001      373.2
 2:                  (ns/day)    (hour/ns)
-2: Performance:      308.002        0.078
+2: Performance:      340.038        0.071
+2: [       OK ] GmxApiTest.ApiRunnerStopSignalClient (159 ms)
 2: [ RUN      ] GmxApiTest.SystemConstruction
-2: Setting the LD random seed to -80797753
-2: Setting the LD random seed to -541600225
-2: 
-2: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]:
-2:   For a correct single-point energy evaluation with nsteps = 0, use
-2:   continuation = yes to avoid constraining the input coordinates.
-2: 
-2: Generating 1-4 interactions: fudge = 0.5
-2: Generating 1-4 interactions: fudge = 0.5
+2: Setting the LD random seed to 1606418428
+2: Setting the LD random seed to 534216103
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
+2: Generating 1-4 interactions: fudge = 0.5
 2: 
 2: Generated 331705 of the 331705 non-bonded parameter combinations
+2: Generating 1-4 interactions: fudge = 0.5
 2: 
 2: Generated 331705 of the 331705 1-4 parameter combinations
 2: 
@@ -212490,33 +212987,42 @@
 2:   Maybe you forgot to change the constraints mdp option.
 2: 
 2: Number of degrees of freedom in T-Coupling group System is 18.00
-2: Number of degrees of freedom in T-Coupling group rest is 18.00
-2: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 2: 
-2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]:
-2:   NVE simulation: will use the initial temperature of 135.187 K for
-2:   determining the Verlet buffer size
+2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+2: 
+2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
+2: 
+2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm
+2: 
+2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
+2: This run will generate roughly 0 Mb of data
 2: 
-2: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]:
+2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]:
 2:   You are using a plain Coulomb cut-off, which might produce artifacts.
 2:   You might want to consider using PME electrostatics.
 2: 
 2: 
 2: 
-2: There were 3 NOTEs
+2: There were 2 NOTEs
+2: 
+2: NOTE 1 [file spc_and_methane.top, line 33]:
+2:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
+2:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
+2:   the time step of 2.0e-03 ps.
+2:   Maybe you forgot to change the constraints mdp option.
 2: 
-2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 135.187 K
 2: 
-2: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm
+2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+2: Number of degrees of freedom in T-Coupling group System is 18.00
 2: 
-2: Set rlist, assuming 4x4 atom pair-list, to 1.017 nm, buffer size 0.017 nm
+2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]:
+2:   You are using a plain Coulomb cut-off, which might produce artifacts.
+2:   You might want to consider using PME electrostatics.
 2: 
-2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
-2: This run will generate roughly 0 Mb of data
 2: 
-2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+2: There were 2 NOTEs
 2: 
 2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
 2: 
@@ -212524,26 +213030,18 @@
 2: 
 2: Note that mdrun will redetermine rlist based on the actual pair-list setup
 2: 
-2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]:
-2:   You are using a plain Coulomb cut-off, which might produce artifacts.
-2:   You might want to consider using PME electrostatics.
-2: 
-2: 
-2: 
 2: This run will generate roughly 0 Mb of data
-2: 
-2: There were 2 NOTEs
 2: [       OK ] GmxApiTest.SystemConstruction (143 ms)
 2: [ RUN      ] GmxApiTest.SaneVersionComparisons
 2: [       OK ] GmxApiTest.SaneVersionComparisons (0 ms)
 2: [ RUN      ] GmxApiTest.VersionNamed0_1_Features
 2: [       OK ] GmxApiTest.VersionNamed0_1_Features (0 ms)
-2: [----------] 13 tests from GmxApiTest (1374 ms total)
+2: [----------] 13 tests from GmxApiTest (976 ms total)
 2: 
 2: [----------] Global test environment tear-down
-2: [==========] 13 tests from 1 test suite ran. (1386 ms total)
+2: [==========] 13 tests from 1 test suite ran. (987 ms total)
 2: [  PASSED  ] 13 tests.
- 2/89 Test  #2: GmxapiMpiTests ...............................   Passed    1.66 sec
+ 2/89 Test  #2: GmxapiMpiTests ...............................   Passed    1.18 sec
 test 3
       Start  3: GmxapiInternalInterfaceTests
 
@@ -212571,7 +213069,7 @@
 3: 
 3: 
 3: There were 2 NOTEs
-3: Setting the LD random seed to 2078224315
+3: Setting the LD random seed to -18887817
 3: 
 3: Generated 331705 of the 331705 non-bonded parameter combinations
 3: 
@@ -212590,7 +213088,7 @@
 3: Note that mdrun will redetermine rlist based on the actual pair-list setup
 3: 
 3: This run will generate roughly 0 Mb of data
-3: [       OK ] GmxApiTest.BuildApiWorkflowImpl (269 ms)
+3: [       OK ] GmxApiTest.BuildApiWorkflowImpl (181 ms)
 3: [ RUN      ] GmxApiTest.CreateApiWorkflow
 3: Generating 1-4 interactions: fudge = 0.5
 3: 
@@ -212609,7 +213107,7 @@
 3: 
 3: 
 3: There were 2 NOTEs
-3: Setting the LD random seed to 938401773
+3: Setting the LD random seed to -203489409
 3: 
 3: Generated 331705 of the 331705 non-bonded parameter combinations
 3: 
@@ -212628,13 +213126,13 @@
 3: Note that mdrun will redetermine rlist based on the actual pair-list setup
 3: 
 3: This run will generate roughly 0 Mb of data
-3: [       OK ] GmxApiTest.CreateApiWorkflow (219 ms)
-3: [----------] 2 tests from GmxApiTest (489 ms total)
+3: [       OK ] GmxApiTest.CreateApiWorkflow (134 ms)
+3: [----------] 2 tests from GmxApiTest (315 ms total)
 3: 
 3: [----------] Global test environment tear-down
-3: [==========] 2 tests from 1 test suite ran. (492 ms total)
+3: [==========] 2 tests from 1 test suite ran. (323 ms total)
 3: [  PASSED  ] 2 tests.
- 3/89 Test  #3: GmxapiInternalInterfaceTests .................   Passed    0.88 sec
+ 3/89 Test  #3: GmxapiInternalInterfaceTests .................   Passed    0.51 sec
 test 4
       Start  4: GmxapiInternalsMpiTests
 
@@ -212645,33 +213143,33 @@
 4: [----------] Global test environment set-up.
 4: [----------] 2 tests from GmxApiTest
 4: [ RUN      ] GmxApiTest.BuildApiWorkflowImpl
-4: Setting the LD random seed to 1870650339
-4: Setting the LD random seed to -1653440782
+4: Setting the LD random seed to -684163077
+4: Setting the LD random seed to -16915642
 4: 
 4: Generated 331705 of the 331705 non-bonded parameter combinations
-4: Generating 1-4 interactions: fudge = 0.5
 4: 
 4: Generated 331705 of the 331705 non-bonded parameter combinations
 4: Generating 1-4 interactions: fudge = 0.5
+4: Generating 1-4 interactions: fudge = 0.5
 4: 
 4: Generated 331705 of the 331705 1-4 parameter combinations
 4: 
-4: Excluding 2 bonded neighbours molecule type 'SOL'
-4: 
-4: Excluding 3 bonded neighbours molecule type 'methane'
-4: 
 4: Generated 331705 of the 331705 1-4 parameter combinations
 4: 
+4: Excluding 2 bonded neighbours molecule type 'SOL'
 4: 
-4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+4: Excluding 3 bonded neighbours molecule type 'methane'
 4: 
-4: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
+4: Excluding 2 bonded neighbours molecule type 'SOL'
 4: 
-4: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm
+4: Excluding 3 bonded neighbours molecule type 'methane'
 4: 
-4: Note that mdrun will redetermine rlist based on the actual pair-list setup
+4: NOTE 1 [file spc_and_methane.top, line 33]:
+4:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
+4:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
+4:   the time step of 2.0e-03 ps.
+4:   Maybe you forgot to change the constraints mdp option.
 4: 
-4: This run will generate roughly 0 Mb of data
 4: 
 4: NOTE 1 [file spc_and_methane.top, line 33]:
 4:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
@@ -212679,6 +213177,11 @@
 4:   the time step of 2.0e-03 ps.
 4:   Maybe you forgot to change the constraints mdp option.
 4: 
+4: 
+4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+4: 
+4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+4: Number of degrees of freedom in T-Coupling group System is 18.00
 4: Number of degrees of freedom in T-Coupling group System is 18.00
 4: 
 4: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]:
@@ -212688,19 +213191,14 @@
 4: 
 4: 
 4: There were 2 NOTEs
-4: Excluding 2 bonded neighbours molecule type 'SOL'
 4: 
-4: Excluding 3 bonded neighbours molecule type 'methane'
+4: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]:
+4:   You are using a plain Coulomb cut-off, which might produce artifacts.
+4:   You might want to consider using PME electrostatics.
 4: 
 4: 
-4: NOTE 1 [file spc_and_methane.top, line 33]:
-4:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
-4:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
-4:   the time step of 2.0e-03 ps.
-4:   Maybe you forgot to change the constraints mdp option.
 4: 
-4: Number of degrees of freedom in T-Coupling group System is 18.00
-4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+4: There were 2 NOTEs
 4: 
 4: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
 4: 
@@ -212708,38 +213206,46 @@
 4: 
 4: Note that mdrun will redetermine rlist based on the actual pair-list setup
 4: 
-4: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]:
-4:   You are using a plain Coulomb cut-off, which might produce artifacts.
-4:   You might want to consider using PME electrostatics.
+4: This run will generate roughly 0 Mb of data
 4: 
+4: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
 4: 
+4: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm
 4: 
-4: This run will generate roughly 0 Mb of data
+4: Note that mdrun will redetermine rlist based on the actual pair-list setup
 4: 
-4: There were 2 NOTEs
-4: Setting the LD random seed to 1324741567
-4: [       OK ] GmxApiTest.BuildApiWorkflowImpl (301 ms)
+4: This run will generate roughly 0 Mb of data
+4: [       OK ] GmxApiTest.BuildApiWorkflowImpl (184 ms)
 4: [ RUN      ] GmxApiTest.CreateApiWorkflow
-4: Setting the LD random seed to -172498997
+4: Setting the LD random seed to -570427427
+4: Setting the LD random seed to -1296319106
 4: 
 4: Generated 331705 of the 331705 non-bonded parameter combinations
-4: Generating 1-4 interactions: fudge = 0.5
-4: Generating 1-4 interactions: fudge = 0.5
 4: 
 4: Generated 331705 of the 331705 non-bonded parameter combinations
-4: 
+4: Generating 1-4 interactions: fudge = 0.5
+4: Generating 1-4 interactions: fudge = 0.5
 4: 
 4: Generated 331705 of the 331705 1-4 parameter combinations
 4: 
 4: Excluding 2 bonded neighbours molecule type 'SOL'
 4: 
 4: Excluding 3 bonded neighbours molecule type 'methane'
+4: 
 4: Generated 331705 of the 331705 1-4 parameter combinations
 4: 
 4: Excluding 2 bonded neighbours molecule type 'SOL'
 4: 
 4: Excluding 3 bonded neighbours molecule type 'methane'
 4: 
+4: NOTE 1 [file spc_and_methane.top, line 33]:
+4:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
+4:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
+4:   the time step of 2.0e-03 ps.
+4:   Maybe you forgot to change the constraints mdp option.
+4: 
+4: Number of degrees of freedom in T-Coupling group System is 18.00
+4: 
 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 4: 
 4: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
@@ -212750,14 +213256,6 @@
 4: 
 4: This run will generate roughly 0 Mb of data
 4: 
-4: NOTE 1 [file spc_and_methane.top, line 33]:
-4:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
-4:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
-4:   the time step of 2.0e-03 ps.
-4:   Maybe you forgot to change the constraints mdp option.
-4: 
-4: Number of degrees of freedom in T-Coupling group System is 18.00
-4: 
 4: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]:
 4:   You are using a plain Coulomb cut-off, which might produce artifacts.
 4:   You might want to consider using PME electrostatics.
@@ -212766,15 +213264,15 @@
 4: 
 4: There were 2 NOTEs
 4: 
-4: 
 4: NOTE 1 [file spc_and_methane.top, line 33]:
 4:   The bond in molecule-type methane between atoms 1 C and 2 H1 has an
 4:   estimated oscillational period of 1.1e-02 ps, which is less than 10 times
 4:   the time step of 2.0e-03 ps.
 4:   Maybe you forgot to change the constraints mdp option.
 4: 
-4: Number of degrees of freedom in T-Coupling group System is 18.00
+4: 
 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+4: Number of degrees of freedom in T-Coupling group System is 18.00
 4: 
 4: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm
 4: 
@@ -212782,22 +213280,22 @@
 4: 
 4: Note that mdrun will redetermine rlist based on the actual pair-list setup
 4: 
+4: This run will generate roughly 0 Mb of data
+4: 
 4: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]:
 4:   You are using a plain Coulomb cut-off, which might produce artifacts.
 4:   You might want to consider using PME electrostatics.
 4: 
 4: 
 4: 
-4: This run will generate roughly 0 Mb of data
-4: 
 4: There were 2 NOTEs
-4: [       OK ] GmxApiTest.CreateApiWorkflow (272 ms)
-4: [----------] 2 tests from GmxApiTest (585 ms total)
+4: [       OK ] GmxApiTest.CreateApiWorkflow (143 ms)
+4: [----------] 2 tests from GmxApiTest (327 ms total)
 4: 
 4: [----------] Global test environment tear-down
-4: [==========] 2 tests from 1 test suite ran. (591 ms total)
+4: [==========] 2 tests from 1 test suite ran. (339 ms total)
 4: [  PASSED  ] 2 tests.
- 4/89 Test  #4: GmxapiInternalsMpiTests ......................   Passed    0.95 sec
+ 4/89 Test  #4: GmxapiInternalsMpiTests ......................   Passed    0.53 sec
 test 5
       Start  5: NbLibListedForcesTests
 
@@ -212822,8 +213320,8 @@
 5: [ RUN      ] NBlibTest.EndToEndListedComparison
 5: [       OK ] NBlibTest.EndToEndListedComparison (0 ms)
 5: [ RUN      ] NBlibTest.shiftForcesAreCorrect
-5: [       OK ] NBlibTest.shiftForcesAreCorrect (19 ms)
-5: [----------] 8 tests from NBlibTest (20 ms total)
+5: [       OK ] NBlibTest.shiftForcesAreCorrect (29 ms)
+5: [----------] 8 tests from NBlibTest (30 ms total)
 5: 
 5: [----------] 1 test from Kernels
 5: [ RUN      ] Kernels.HarmonicScalarKernelCanCompute
@@ -212880,8 +213378,8 @@
 5: 
 5: [----------] 1 test from LinearChainDataFixture
 5: [ RUN      ] LinearChainDataFixture.Multithreading
-5: [       OK ] LinearChainDataFixture.Multithreading (30 ms)
-5: [----------] 1 test from LinearChainDataFixture (30 ms total)
+5: [       OK ] LinearChainDataFixture.Multithreading (0 ms)
+5: [----------] 1 test from LinearChainDataFixture (0 ms total)
 5: 
 5: [----------] 2 tests from ListedShims
 5: [ RUN      ] ListedShims.ParameterConversion
@@ -212961,9 +213459,9 @@
 5: [----------] 1 test from ListedTransformations (0 ms total)
 5: 
 5: [----------] Global test environment tear-down
-5: [==========] 44 tests from 22 test suites ran. (52 ms total)
+5: [==========] 44 tests from 22 test suites ran. (34 ms total)
 5: [  PASSED  ] 44 tests.
- 5/89 Test  #5: NbLibListedForcesTests .......................   Passed    0.38 sec
+ 5/89 Test  #5: NbLibListedForcesTests .......................   Passed    0.23 sec
 test 6
       Start  6: NbLibSamplesTestArgon
 
@@ -212974,7 +213472,7 @@
 6:   final forces on particle 0: x -0.412993 y -1.098256 z -0.113191
 6: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000
 6:   final position of particle 0: x 0.789162 y 1.271508 z 0.819867
- 6/89 Test  #6: NbLibSamplesTestArgon ........................   Passed    0.03 sec
+ 6/89 Test  #6: NbLibSamplesTestArgon ........................   Passed    0.02 sec
 test 7
       Start  7: NbLibSamplesTestMethaneWater
 
@@ -212983,7 +213481,7 @@
 7: Test timeout computed to be: 1500
 7: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000
 7:   final position of particle 9: x 77.358398 y 5.324894 z -80.600098
- 7/89 Test  #7: NbLibSamplesTestMethaneWater .................   Passed    0.08 sec
+ 7/89 Test  #7: NbLibSamplesTestMethaneWater .................   Passed    0.02 sec
 test 8
       Start  8: NbLibUtilTests
 
@@ -213036,7 +213534,7 @@
 8: [----------] Global test environment tear-down
 8: [==========] 16 tests from 2 test suites ran. (0 ms total)
 8: [  PASSED  ] 16 tests.
- 8/89 Test  #8: NbLibUtilTests ...............................   Passed    0.37 sec
+ 8/89 Test  #8: NbLibUtilTests ...............................   Passed    0.19 sec
 test 9
       Start  9: NbLibSetupTests
 
@@ -213130,7 +213628,7 @@
 9: [       OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms)
 9: [ RUN      ] NBlibTest.toGmxExclusionBlockWorks
 9: [       OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms)
-9: [----------] 41 tests from NBlibTest (1 ms total)
+9: [----------] 41 tests from NBlibTest (3 ms total)
 9: 
 9: [----------] 15 tests from NbnxmSetupTest
 9: [ RUN      ] NbnxmSetupTest.findNumEnergyGroups
@@ -213171,9 +213669,9 @@
 9: [----------] 1 test from VirialsTest (0 ms total)
 9: 
 9: [----------] Global test environment tear-down
-9: [==========] 57 tests from 3 test suites ran. (1 ms total)
+9: [==========] 57 tests from 3 test suites ran. (4 ms total)
 9: [  PASSED  ] 57 tests.
- 9/89 Test  #9: NbLibSetupTests ..............................   Passed    0.43 sec
+ 9/89 Test  #9: NbLibSetupTests ..............................   Passed    0.20 sec
 test 10
       Start 10: NbLibTprTests
 
@@ -213216,7 +213714,7 @@
 10: Note that mdrun will redetermine rlist based on the actual pair-list setup
 10: 
 10: This run will generate roughly 0 Mb of data
-10: [       OK ] TprReaderTest.SimDBTprIsCreated (15 ms)
+10: [       OK ] TprReaderTest.SimDBTprIsCreated (8 ms)
 10: [ RUN      ] TprReaderTest.Spc2Reads
 10: 
 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]:
@@ -213260,7 +213758,7 @@
 10: Note that mdrun will redetermine rlist based on the actual pair-list setup
 10: 
 10: This run will generate roughly 0 Mb of data
-10: [       OK ] TprReaderTest.Spc2Reads (8 ms)
+10: [       OK ] TprReaderTest.Spc2Reads (5 ms)
 10: [ RUN      ] TprReaderTest.ArgonImportedDataIsCorrect
 10: 
 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]:
@@ -213294,7 +213792,7 @@
 10: Note that mdrun will redetermine rlist based on the actual pair-list setup
 10: 
 10: This run will generate roughly 0 Mb of data
-10: [       OK ] TprReaderTest.ArgonImportedDataIsCorrect (8 ms)
+10: [       OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms)
 10: [ RUN      ] TprReaderTest.FCfromTprDataWorks
 10: 
 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]:
@@ -213328,13 +213826,13 @@
 10: Note that mdrun will redetermine rlist based on the actual pair-list setup
 10: 
 10: This run will generate roughly 0 Mb of data
-10: [       OK ] TprReaderTest.FCfromTprDataWorks (11 ms)
-10: [----------] 4 tests from TprReaderTest (44 ms total)
+10: [       OK ] TprReaderTest.FCfromTprDataWorks (7 ms)
+10: [----------] 4 tests from TprReaderTest (28 ms total)
 10: 
 10: [----------] Global test environment tear-down
-10: [==========] 4 tests from 1 test suite ran. (48 ms total)
+10: [==========] 4 tests from 1 test suite ran. (37 ms total)
 10: [  PASSED  ] 4 tests.
-10/89 Test #10: NbLibTprTests ................................   Passed    0.37 sec
+10/89 Test #10: NbLibTprTests ................................   Passed    0.22 sec
 test 11
       Start 11: NbLibIntegrationTests
 
@@ -213384,12 +213882,12 @@
 11: [       OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms)
 11: [ RUN      ] NBlibTest.SimulationStateHasCorrectVelocities
 11: [       OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms)
-11: [----------] 20 tests from NBlibTest (3 ms total)
+11: [----------] 20 tests from NBlibTest (9 ms total)
 11: 
 11: [----------] Global test environment tear-down
-11: [==========] 20 tests from 1 test suite ran. (3 ms total)
+11: [==========] 20 tests from 1 test suite ran. (9 ms total)
 11: [  PASSED  ] 20 tests.
-11/89 Test #11: NbLibIntegrationTests ........................   Passed    0.42 sec
+11/89 Test #11: NbLibIntegrationTests ........................   Passed    0.20 sec
 test 12
       Start 12: NbLibIntegratorTests
 
@@ -213406,7 +213904,7 @@
 12: [----------] Global test environment tear-down
 12: [==========] 1 test from 1 test suite ran. (0 ms total)
 12: [  PASSED  ] 1 test.
-12/89 Test #12: NbLibIntegratorTests .........................   Passed    0.36 sec
+12/89 Test #12: NbLibIntegratorTests .........................   Passed    0.19 sec
 test 13
       Start 13: TestUtilsUnitTests
 
@@ -213436,7 +213934,7 @@
 13: [       OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms)
 13: [ RUN      ] InteractiveTestHelperTest.DetectsExtraInput
 13: [       OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms)
-13: [----------] 10 tests from InteractiveTestHelperTest (1 ms total)
+13: [----------] 10 tests from InteractiveTestHelperTest (3 ms total)
 13: 
 13: [----------] 34 tests from ReferenceDataTest
 13: [ RUN      ] ReferenceDataTest.HandlesSimpleData
@@ -213507,7 +214005,7 @@
 13: [       OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms)
 13: [ RUN      ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries
 13: [       OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms)
-13: [----------] 34 tests from ReferenceDataTest (2 ms total)
+13: [----------] 34 tests from ReferenceDataTest (7 ms total)
 13: 
 13: [----------] 7 tests from FloatingPointDifferenceTest
 13: [ RUN      ] FloatingPointDifferenceTest.HandlesEqualValues
@@ -213546,12 +214044,12 @@
 13: [       OK ] XvgTests.CheckExtra (0 ms)
 13: [ RUN      ] XvgTests.ReadIncorrect
 13: [       OK ] XvgTests.ReadIncorrect (0 ms)
-13: [----------] 4 tests from XvgTests (0 ms total)
+13: [----------] 4 tests from XvgTests (1 ms total)
 13: 
 13: [----------] Global test environment tear-down
-13: [==========] 59 tests from 5 test suites ran. (4 ms total)
+13: [==========] 59 tests from 5 test suites ran. (13 ms total)
 13: [  PASSED  ] 59 tests.
-13/89 Test #13: TestUtilsUnitTests ...........................   Passed    0.38 sec
+13/89 Test #13: TestUtilsUnitTests ...........................   Passed    0.20 sec
 test 14
       Start 14: TestUtilsMpiUnitTests
 
@@ -213568,7 +214066,7 @@
 14: [----------] Global test environment tear-down
 14: [==========] 1 test from 1 test suite ran. (0 ms total)
 14: [  PASSED  ] 1 test.
-14/89 Test #14: TestUtilsMpiUnitTests ........................   Passed    0.35 sec
+14/89 Test #14: TestUtilsMpiUnitTests ........................   Passed    0.19 sec
 test 15
       Start 15: UtilityUnitTests
 
@@ -214221,7 +214719,7 @@
 15: [       OK ] TreeValueTransformTest.ScopedTransformRules (0 ms)
 15: [ RUN      ] TreeValueTransformTest.CanAssignUserMultiValue
 15: [       OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms)
-15: [----------] 7 tests from TreeValueTransformTest (0 ms total)
+15: [----------] 7 tests from TreeValueTransformTest (1 ms total)
 15: 
 15: [----------] 1 test from TreeValueTransformErrorTest
 15: [ RUN      ] TreeValueTransformErrorTest.ConversionError
@@ -214264,7 +214762,7 @@
 15: [       OK ] LoggerTest.LogsToMultipleFiles (0 ms)
 15: [ RUN      ] LoggerTest.LogsToStreamAndFile
 15: [       OK ] LoggerTest.LogsToStreamAndFile (0 ms)
-15: [----------] 7 tests from LoggerTest (0 ms total)
+15: [----------] 7 tests from LoggerTest (1 ms total)
 15: 
 15: [----------] 7 tests from MessageStringCollectorTest
 15: [ RUN      ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext
@@ -214544,7 +215042,7 @@
 15: [       OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms)
 15: [ RUN      ] WithInputPaths/PathSearchTest.SearchOperationsWork/10
 15: [       OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms)
-15: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total)
+15: [----------] 11 tests from WithInputPaths/PathSearchTest (1 ms total)
 15: 
 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest
 15: [ RUN      ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0
@@ -214564,12 +215062,12 @@
 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total)
 15: 
 15: [----------] Global test environment tear-down
-15: [==========] 400 tests from 62 test suites ran. (4 ms total)
+15: [==========] 400 tests from 62 test suites ran. (12 ms total)
 15: [  PASSED  ] 400 tests.
 15: 
 15:   YOU HAVE 1 DISABLED TEST
 15: 
-15/89 Test #15: UtilityUnitTests .............................   Passed    0.32 sec
+15/89 Test #15: UtilityUnitTests .............................   Passed    0.21 sec
 test 16
       Start 16: UtilityMpiUnitTests
 
@@ -214588,7 +215086,7 @@
 16: [----------] Global test environment tear-down
 16: [==========] 2 tests from 1 test suite ran. (0 ms total)
 16: [  PASSED  ] 2 tests.
-16/89 Test #16: UtilityMpiUnitTests ..........................   Passed    0.37 sec
+16/89 Test #16: UtilityMpiUnitTests ..........................   Passed    0.19 sec
 test 17
       Start 17: GmxlibTests
 
@@ -214742,7 +215240,7 @@
 17: [       OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms)
 17: [ RUN      ] NBInteraction/NonbondedFepTest.testKernel/71
 17: [       OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms)
-17: [----------] 72 tests from NBInteraction/NonbondedFepTest (14 ms total)
+17: [----------] 72 tests from NBInteraction/NonbondedFepTest (13 ms total)
 17: 
 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest
 17: [ RUN      ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0
@@ -214757,12 +215255,12 @@
 17: [       OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms)
 17: [ RUN      ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5
 17: [       OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms)
-17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total)
+17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total)
 17: 
 17: [----------] Global test environment tear-down
 17: [==========] 78 tests from 2 test suites ran. (14 ms total)
 17: [  PASSED  ] 78 tests.
-17/89 Test #17: GmxlibTests ..................................   Passed    0.52 sec
+17/89 Test #17: GmxlibTests ..................................   Passed    0.21 sec
 test 18
       Start 18: MdlibUnitTest
 
@@ -214921,10 +215419,10 @@
 18: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/11
 18: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms)
 18: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/12
-18: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (13 ms)
+18: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (7 ms)
 18: [ RUN      ] WithParameters/ConstraintsTest.SatisfiesConstraints/13
-18: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (9 ms)
-18: [----------] 14 tests from WithParameters/ConstraintsTest (25 ms total)
+18: [       OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (6 ms)
+18: [----------] 14 tests from WithParameters/ConstraintsTest (18 ms total)
 18: 
 18: [----------] 11 tests from WithParameters/EnergyOutputTest
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/0
@@ -214935,31 +215433,31 @@
 18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/2
 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file
-18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms)
+18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/3
 18: [       OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/4
 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file
-18: 
Reading energy frame      0 time   10.100         
Reading energy frame      1 time   27.500         
Reading energy frame      2 time   44.900         
Reading energy frame      3 time   62.300         
Reading energy frame      4 time   79.700         
Reading energy frame      5 time   97.100         
Reading energy frame      6 time  114.500         
Reading energy frame      7 time  131.900         
Reading energy frame      8 time  149.300         
Reading energy frame      9 time  166.700         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms)
+18: 
Reading energy frame      0 time   10.100         
Reading energy frame      1 time   27.500         
Reading energy frame      2 time   44.900         
Reading energy frame      3 time   62.300         
Reading energy frame      4 time   79.700         
Reading energy frame      5 time   97.100         
Reading energy frame      6 time  114.500         
Reading energy frame      7 time  131.900         
Reading energy frame      8 time  149.300         
Reading energy frame      9 time  166.700         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/5
 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file
 18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/6
 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file
-18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms)
+18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/7
 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file
 18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/8
 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file
-18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms)
+18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/9
 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file
-18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms)
+18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms)
 18: [ RUN      ] WithParameters/EnergyOutputTest.CheckOutput/10
 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file
 18: 
Reading energy frame      0 time   10.100         [       OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms)
-18: [----------] 11 tests from WithParameters/EnergyOutputTest (14 ms total)
+18: [----------] 11 tests from WithParameters/EnergyOutputTest (16 ms total)
 18: 
 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple
 18: [ RUN      ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0
@@ -215104,9 +215602,9 @@
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/4
 18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms)
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/5
-18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (3 ms)
+18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms)
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/6
-18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms)
+18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms)
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/7
 18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms)
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/8
@@ -215122,10 +215620,10 @@
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/13
 18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms)
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/14
-18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms)
+18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms)
 18: [ RUN      ] WithParameters/LeapFrogTest.SimpleIntegration/15
 18: [       OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms)
-18: [----------] 16 tests from WithParameters/LeapFrogTest (15 ms total)
+18: [----------] 16 tests from WithParameters/LeapFrogTest (13 ms total)
 18: 
 18: [----------] 140 tests from Cubic/ParrRahmTest
 18: [ RUN      ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100
@@ -215209,7 +215707,7 @@
 18: [ RUN      ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07
 18: [       OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms)
 18: [ RUN      ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1
-18: [       OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (2 ms)
+18: [       OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms)
 18: [ RUN      ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100
 18: [       OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms)
 18: [ RUN      ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100
@@ -215408,7 +215906,7 @@
 18: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms)
 18: [ RUN      ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100
 18: [       OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms)
-18: [----------] 140 tests from Cubic/ParrRahmTest (6 ms total)
+18: [----------] 140 tests from Cubic/ParrRahmTest (5 ms total)
 18: 
 18: [----------] 140 tests from Rectilinear/ParrRahmTest
 18: [ RUN      ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100
@@ -215691,7 +216189,7 @@
 18: [       OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms)
 18: [ RUN      ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100
 18: [       OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms)
-18: [----------] 140 tests from Rectilinear/ParrRahmTest (11 ms total)
+18: [----------] 140 tests from Rectilinear/ParrRahmTest (5 ms total)
 18: 
 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest
 18: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100
@@ -215911,7 +216409,7 @@
 18: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07
 18: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms)
 18: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0
-18: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (5 ms)
+18: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms)
 18: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07
 18: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms)
 18: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1
@@ -215974,7 +216472,7 @@
 18: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms)
 18: [ RUN      ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100
 18: [       OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms)
-18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (9 ms total)
+18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (4 ms total)
 18: 
 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest
 18: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100
@@ -216257,7 +216755,7 @@
 18: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms)
 18: [ RUN      ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100
 18: [       OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms)
-18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (4 ms total)
+18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (5 ms total)
 18: 
 18: [----------] 140 tests from TruncOct/ParrRahmTest
 18: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100
@@ -216325,7 +216823,7 @@
 18: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0
 18: [       OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms)
 18: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07
-18: [       OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (7 ms)
+18: [       OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms)
 18: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1
 18: [       OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms)
 18: [ RUN      ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100
@@ -216540,7 +217038,7 @@
 18: [       OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms)
 18: [ RUN      ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100
 18: [       OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms)
-18: [----------] 140 tests from TruncOct/ParrRahmTest (11 ms total)
+18: [----------] 140 tests from TruncOct/ParrRahmTest (5 ms total)
 18: 
 18: [----------] 140 tests from Other/ParrRahmTest
 18: [ RUN      ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100
@@ -216616,7 +217114,7 @@
 18: [ RUN      ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100
 18: [       OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms)
 18: [ RUN      ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1
-18: [       OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (4 ms)
+18: [       OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms)
 18: [ RUN      ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07
 18: [       OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms)
 18: [ RUN      ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0
@@ -216823,7 +217321,7 @@
 18: [       OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms)
 18: [ RUN      ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100
 18: [       OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms)
-18: [----------] 140 tests from Other/ParrRahmTest (9 ms total)
+18: [----------] 140 tests from Other/ParrRahmTest (4 ms total)
 18: 
 18: [----------] 13 tests from WithParameters/SettleTest
 18: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/0
@@ -216852,12 +217350,12 @@
 18: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms)
 18: [ RUN      ] WithParameters/SettleTest.SatisfiesConstraints/12
 18: [       OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms)
-18: [----------] 13 tests from WithParameters/SettleTest (8 ms total)
+18: [----------] 13 tests from WithParameters/SettleTest (4 ms total)
 18: 
 18: [----------] Global test environment tear-down
-18: [==========] 999 tests from 25 test suites ran. (119 ms total)
+18: [==========] 999 tests from 25 test suites ran. (86 ms total)
 18: [  PASSED  ] 999 tests.
-18/89 Test #18: MdlibUnitTest ................................   Passed    0.69 sec
+18/89 Test #18: MdlibUnitTest ................................   Passed    0.36 sec
 test 19
       Start 19: AwhTest
 
@@ -216877,20 +217375,20 @@
 19: 
 19: [----------] 1 test from BiasTest
 19: [ RUN      ] BiasTest.DetectsCovering
-19: [       OK ] BiasTest.DetectsCovering (0 ms)
-19: [----------] 1 test from BiasTest (0 ms total)
+19: [       OK ] BiasTest.DetectsCovering (1 ms)
+19: [----------] 1 test from BiasTest (1 ms total)
 19: 
 19: [----------] 1 test from biasGridTest
 19: [ RUN      ] biasGridTest.neighborhood
-19: [       OK ] biasGridTest.neighborhood (0 ms)
-19: [----------] 1 test from biasGridTest (0 ms total)
+19: [       OK ] biasGridTest.neighborhood (2 ms)
+19: [----------] 1 test from biasGridTest (2 ms total)
 19: 
 19: [----------] 2 tests from BiasFepLambdaStateTest
 19: [ RUN      ] BiasFepLambdaStateTest.DetectsCovering
-19: [       OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms)
+19: [       OK ] BiasFepLambdaStateTest.DetectsCovering (4 ms)
 19: [ RUN      ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy
 19: [       OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms)
-19: [----------] 2 tests from BiasFepLambdaStateTest (1 ms total)
+19: [----------] 2 tests from BiasFepLambdaStateTest (4 ms total)
 19: 
 19: [----------] 8 tests from WithParameters/BiasTest
 19: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0
@@ -216909,7 +217407,7 @@
 19: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms)
 19: [ RUN      ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7
 19: [       OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms)
-19: [----------] 8 tests from WithParameters/BiasTest (3 ms total)
+19: [----------] 8 tests from WithParameters/BiasTest (6 ms total)
 19: 
 19: [----------] 2 tests from WithParameters/BiasStateTest
 19: [ RUN      ] WithParameters/BiasStateTest.InitializesFromFile/0
@@ -216925,14 +217423,14 @@
 19: 
 19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest
 19: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0
-19: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (11 ms)
+19: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (7 ms)
 19: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1
-19: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms)
+19: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (6 ms)
 19: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2
-19: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (11 ms)
+19: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (6 ms)
 19: [ RUN      ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3
-19: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms)
-19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (31 ms total)
+19: [       OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (5 ms)
+19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (28 ms total)
 19: 
 19: [----------] 3 tests from WithParameters/FrictionMetricTest
 19: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/0
@@ -216940,13 +217438,13 @@
 19: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/1
 19: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms)
 19: [ RUN      ] WithParameters/FrictionMetricTest.FrictionMetric/2
-19: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (26 ms)
-19: [----------] 3 tests from WithParameters/FrictionMetricTest (28 ms total)
+19: [       OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (14 ms)
+19: [----------] 3 tests from WithParameters/FrictionMetricTest (17 ms total)
 19: 
 19: [----------] Global test environment tear-down
-19: [==========] 25 tests from 9 test suites ran. (66 ms total)
+19: [==========] 25 tests from 9 test suites ran. (62 ms total)
 19: [  PASSED  ] 25 tests.
-19/89 Test #19: AwhTest ......................................   Passed    0.38 sec
+19/89 Test #19: AwhTest ......................................   Passed    0.25 sec
 test 20
       Start 20: DensityFittingAppliedForcesUnitTest
 
@@ -216960,7 +217458,7 @@
 20: [       OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms)
 20: [ RUN      ] DensityFittingTest.SingleAtom
 20: [       OK ] DensityFittingTest.SingleAtom (0 ms)
-20: [----------] 2 tests from DensityFittingTest (0 ms total)
+20: [----------] 2 tests from DensityFittingTest (1 ms total)
 20: 
 20: [----------] 7 tests from DensityFittingAmplitudeLookupTest
 20: [ RUN      ] DensityFittingAmplitudeLookupTest.Unity
@@ -217001,12 +217499,12 @@
 20: [       OK ] DensityFittingOptionsTest.KvtToInternal (0 ms)
 20: [ RUN      ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent
 20: [       OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms)
-20: [----------] 8 tests from DensityFittingOptionsTest (0 ms total)
+20: [----------] 8 tests from DensityFittingOptionsTest (1 ms total)
 20: 
 20: [----------] Global test environment tear-down
-20: [==========] 18 tests from 4 test suites ran. (1 ms total)
+20: [==========] 18 tests from 4 test suites ran. (2 ms total)
 20: [  PASSED  ] 18 tests.
-20/89 Test #20: DensityFittingAppliedForcesUnitTest ..........   Passed    0.44 sec
+20/89 Test #20: DensityFittingAppliedForcesUnitTest ..........   Passed    0.19 sec
 test 21
       Start 21: QMMMAppliedForcesUnitTest
 
@@ -217051,7 +217549,7 @@
 21: There were 3 NOTEs
 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-21: Setting the LD random seed to 1823473661
+21: Setting the LD random seed to -134251713
 21: 
 21: Generated 10 of the 10 non-bonded parameter combinations
 21: 
@@ -217062,7 +217560,7 @@
 21: There are:     4      Water residues
 21: 
 21: This run will generate roughly 0 Mb of data
-21: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms)
+21: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (7 ms)
 21: [ RUN      ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink
 21: 
 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]:
@@ -217087,7 +217585,7 @@
 21: There were 3 NOTEs
 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-21: Setting the LD random seed to 1836760219
+21: Setting the LD random seed to -1176247371
 21: 
 21: Generated 10 of the 10 non-bonded parameter combinations
 21: 
@@ -217098,7 +217596,7 @@
 21: There are:     4      Water residues
 21: 
 21: This run will generate roughly 0 Mb of data
-21: [       OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms)
+21: [       OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (5 ms)
 21: [ RUN      ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink
 21: 
 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]:
@@ -217123,7 +217621,7 @@
 21: There were 3 NOTEs
 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-21: Setting the LD random seed to -67111609
+21: Setting the LD random seed to -646065286
 21: 
 21: Generated 10 of the 10 non-bonded parameter combinations
 21: 
@@ -217134,7 +217632,7 @@
 21: There are:     4      Water residues
 21: 
 21: This run will generate roughly 0 Mb of data
-21: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (10 ms)
+21: [       OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (4 ms)
 21: [ RUN      ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints
 21: 
 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]:
@@ -217159,7 +217657,7 @@
 21: There were 3 NOTEs
 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-21: Setting the LD random seed to -85995914
+21: Setting the LD random seed to 1072162542
 21: 
 21: Generated 2145 of the 2145 non-bonded parameter combinations
 21: 
@@ -217179,7 +217677,7 @@
 21: Note that mdrun will redetermine rlist based on the actual pair-list setup
 21: 
 21: This run will generate roughly 0 Mb of data
-21: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (15 ms)
+21: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (13 ms)
 21: [ RUN      ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints
 21: 
 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]:
@@ -217215,7 +217713,7 @@
 21: There were 5 NOTEs
 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-21: Setting the LD random seed to -673202181
+21: Setting the LD random seed to -407961729
 21: 
 21: Generated 2145 of the 2145 non-bonded parameter combinations
 21: 
@@ -217237,7 +217735,7 @@
 21: Note that mdrun will redetermine rlist based on the actual pair-list setup
 21: 
 21: This run will generate roughly 0 Mb of data
-21: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (16 ms)
+21: [       OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (13 ms)
 21: [ RUN      ] QMMMTopologyPreprocessorTest.RemovingQMVsites
 21: 
 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]:
@@ -217261,7 +217759,7 @@
 21: There were 3 NOTEs
 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-21: Setting the LD random seed to -17907794
+21: Setting the LD random seed to -578863121
 21: 
 21: Generated 3 of the 6 non-bonded parameter combinations
 21: 
@@ -217273,8 +217771,8 @@
 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 21: 
 21: This run will generate roughly 0 Mb of data
-21: [       OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms)
-21: [----------] 7 tests from QMMMTopologyPreprocessorTest (50 ms total)
+21: [       OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms)
+21: [----------] 7 tests from QMMMTopologyPreprocessorTest (49 ms total)
 21: 
 21: [----------] 9 tests from QMMMOptionsTest
 21: [ RUN      ] QMMMOptionsTest.DefaultParameters
@@ -217295,7 +217793,7 @@
 21: [       OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms)
 21: [ RUN      ] QMMMOptionsTest.CP2KInputProcessing
 21: [       OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms)
-21: [----------] 9 tests from QMMMOptionsTest (0 ms total)
+21: [----------] 9 tests from QMMMOptionsTest (1 ms total)
 21: 
 21: [----------] 1 test from QMMMForceProviderTest
 21: [ RUN      ] QMMMForceProviderTest.CanConstructOrNot
@@ -217308,9 +217806,9 @@
 21: [----------] 1 test from QMMMTest (0 ms total)
 21: 
 21: [----------] Global test environment tear-down
-21: [==========] 21 tests from 5 test suites ran. (52 ms total)
+21: [==========] 21 tests from 5 test suites ran. (51 ms total)
 21: [  PASSED  ] 21 tests.
-21/89 Test #21: QMMMAppliedForcesUnitTest ....................   Passed    0.58 sec
+21/89 Test #21: QMMMAppliedForcesUnitTest ....................   Passed    0.24 sec
 test 22
       Start 22: ColvarsAppliedForcesUnitTest
 
@@ -217344,7 +217842,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-22: Setting the LD random seed to -604110873
+22: Setting the LD random seed to -154420494
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -217355,7 +217853,7 @@
 22: There are:     4      Water residues
 22: 
 22: This run will generate roughly 0 Mb of data
-22: [       OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (4 ms)
+22: [       OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (9 ms)
 22: [ RUN      ] ColvarsPreProcessorTest.CheckValuesFourWaters
 22: 
 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]:
@@ -217380,7 +217878,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-22: Setting the LD random seed to 2145877749
+22: Setting the LD random seed to -1074054745
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -217391,7 +217889,7 @@
 22: There are:     4      Water residues
 22: 
 22: This run will generate roughly 0 Mb of data
-22: [       OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (8 ms)
+22: [       OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (9 ms)
 22: [ RUN      ] ColvarsPreProcessorTest.CheckNestedInputFiles
 22: 
 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]:
@@ -217416,7 +217914,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-22: Setting the LD random seed to 389778031
+22: Setting the LD random seed to -1912606787
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -217452,7 +217950,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-22: Setting the LD random seed to -1096317473
+22: Setting the LD random seed to -272729158
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -217463,8 +217961,8 @@
 22: There are:     4      Water residues
 22: 
 22: This run will generate roughly 0 Mb of data
-22: [       OK ] ColvarsPreProcessorTest.WrongColvarsInput (11 ms)
-22: [----------] 4 tests from ColvarsPreProcessorTest (33 ms total)
+22: [       OK ] ColvarsPreProcessorTest.WrongColvarsInput (5 ms)
+22: [----------] 4 tests from ColvarsPreProcessorTest (31 ms total)
 22: 
 22: [----------] 1 test from ColvarsTest
 22: [ RUN      ] ColvarsTest.ForceProviderLackingInputThrows
@@ -217504,7 +218002,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-22: Setting the LD random seed to -79708562
+22: Setting the LD random seed to -272712195
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -217516,7 +218014,7 @@
 22: 
 22: This run will generate roughly 0 Mb of data
 22: [       OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms)
-22: [----------] 5 tests from ColvarsOptionsTest (5 ms total)
+22: [----------] 5 tests from ColvarsOptionsTest (6 ms total)
 22: 
 22: [----------] 5 tests from ColvarsForceProviderTest
 22: [ RUN      ] ColvarsForceProviderTest.CanConstructOrNot
@@ -217545,7 +218043,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-22: Setting the LD random seed to -1398898691
+22: Setting the LD random seed to -1477189857
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -217556,7 +218054,7 @@
 22: There are:     4      Water residues
 22: 
 22: This run will generate roughly 0 Mb of data
-22: [       OK ] ColvarsForceProviderTest.SimpleInputs (3 ms)
+22: [       OK ] ColvarsForceProviderTest.SimpleInputs (5 ms)
 22: [ RUN      ] ColvarsForceProviderTest.WrongColvarsInput
 22: 
 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]:
@@ -217581,7 +218079,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-22: Setting the LD random seed to -8545830
+22: Setting the LD random seed to -542638221
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -217592,7 +218090,7 @@
 22: There are:     4      Water residues
 22: 
 22: This run will generate roughly 0 Mb of data
-22: [       OK ] ColvarsForceProviderTest.WrongColvarsInput (6 ms)
+22: [       OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms)
 22: [ RUN      ] ColvarsForceProviderTest.CalculateForces4water
 22: 
 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]:
@@ -217617,7 +218115,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-22: Setting the LD random seed to 1577044461
+22: Setting the LD random seed to -541630601
 22: 
 22: Generated 10 of the 10 non-bonded parameter combinations
 22: 
@@ -217628,7 +218126,7 @@
 22: There are:     4      Water residues
 22: 
 22: This run will generate roughly 0 Mb of data
-22: [       OK ] ColvarsForceProviderTest.CalculateForces4water (38 ms)
+22: [       OK ] ColvarsForceProviderTest.CalculateForces4water (7 ms)
 22: [ RUN      ] ColvarsForceProviderTest.CalculateForcesAlanine
 22: 
 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]:
@@ -217653,7 +218151,7 @@
 22: There were 3 NOTEs
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-22: Setting the LD random seed to -671350835
+22: Setting the LD random seed to -73337346
 22: 
 22: Generated 2211 of the 2211 non-bonded parameter combinations
 22: 
@@ -217673,13 +218171,13 @@
 22: Note that mdrun will redetermine rlist based on the actual pair-list setup
 22: 
 22: This run will generate roughly 0 Mb of data
-22: [       OK ] ColvarsForceProviderTest.CalculateForcesAlanine (35 ms)
-22: [----------] 5 tests from ColvarsForceProviderTest (84 ms total)
+22: [       OK ] ColvarsForceProviderTest.CalculateForcesAlanine (13 ms)
+22: [----------] 5 tests from ColvarsForceProviderTest (31 ms total)
 22: 
 22: [----------] Global test environment tear-down
-22: [==========] 15 tests from 4 test suites ran. (124 ms total)
+22: [==========] 15 tests from 4 test suites ran. (69 ms total)
 22: [  PASSED  ] 15 tests.
-22/89 Test #22: ColvarsAppliedForcesUnitTest .................   Passed    0.62 sec
+22/89 Test #22: ColvarsAppliedForcesUnitTest .................   Passed    0.26 sec
 test 23
       Start 23: AppliedForcesUnitTest
 
@@ -217700,7 +218198,7 @@
 23: [----------] Global test environment tear-down
 23: [==========] 3 tests from 1 test suite ran. (0 ms total)
 23: [  PASSED  ] 3 tests.
-23/89 Test #23: AppliedForcesUnitTest ........................   Passed    0.57 sec
+23/89 Test #23: AppliedForcesUnitTest ........................   Passed    0.18 sec
 test 24
       Start 24: ListedForcesTest
 
@@ -217758,7 +218256,7 @@
 24: [       OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms)
 24: [ RUN      ] Bond/ListedForcesTest.Ifunc/23
 24: [       OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms)
-24: [----------] 24 tests from Bond/ListedForcesTest (2 ms total)
+24: [----------] 24 tests from Bond/ListedForcesTest (6 ms total)
 24: 
 24: [----------] 33 tests from Angle/ListedForcesTest
 24: [ RUN      ] Angle/ListedForcesTest.Ifunc/0
@@ -217827,7 +218325,7 @@
 24: [       OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms)
 24: [ RUN      ] Angle/ListedForcesTest.Ifunc/32
 24: [       OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms)
-24: [----------] 33 tests from Angle/ListedForcesTest (2 ms total)
+24: [----------] 33 tests from Angle/ListedForcesTest (8 ms total)
 24: 
 24: [----------] 18 tests from Dihedral/ListedForcesTest
 24: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/0
@@ -217849,7 +218347,7 @@
 24: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/8
 24: [       OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms)
 24: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/9
-24: [       OK ] Dihedral/ListedForcesTest.Ifunc/9 (8 ms)
+24: [       OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms)
 24: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/10
 24: [       OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms)
 24: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/11
@@ -217866,7 +218364,7 @@
 24: [       OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms)
 24: [ RUN      ] Dihedral/ListedForcesTest.Ifunc/17
 24: [       OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms)
-24: [----------] 18 tests from Dihedral/ListedForcesTest (9 ms total)
+24: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total)
 24: 
 24: [----------] 12 tests from Polarize/ListedForcesTest
 24: [ RUN      ] Polarize/ListedForcesTest.Ifunc/0
@@ -217893,7 +218391,7 @@
 24: [       OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms)
 24: [ RUN      ] Polarize/ListedForcesTest.Ifunc/11
 24: [       OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms)
-24: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total)
+24: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total)
 24: 
 24: [----------] 18 tests from Restraints/ListedForcesTest
 24: [ RUN      ] Restraints/ListedForcesTest.Ifunc/0
@@ -217932,7 +218430,7 @@
 24: [       OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms)
 24: [ RUN      ] Restraints/ListedForcesTest.Ifunc/17
 24: [       OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms)
-24: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total)
+24: [----------] 18 tests from Restraints/ListedForcesTest (4 ms total)
 24: 
 24: [----------] 3 tests from BondZeroLength/ListedForcesTest
 24: [ RUN      ] BondZeroLength/ListedForcesTest.Ifunc/0
@@ -217977,7 +218475,7 @@
 24: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms)
 24: [ RUN      ] 14Interaction/ListedForcesPairsTest.Ifunc/11
 24: [       OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms)
-24: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total)
+24: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total)
 24: 
 24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest
 24: [ RUN      ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0
@@ -217998,12 +218496,12 @@
 24: [       OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms)
 24: [ RUN      ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8
 24: [       OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms)
-24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total)
+24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total)
 24: 
 24: [----------] Global test environment tear-down
-24: [==========] 132 tests from 9 test suites ran. (20 ms total)
+24: [==========] 132 tests from 9 test suites ran. (29 ms total)
 24: [  PASSED  ] 132 tests.
-24/89 Test #24: ListedForcesTest .............................   Passed    0.59 sec
+24/89 Test #24: ListedForcesTest .............................   Passed    0.22 sec
 test 25
       Start 25: NbnxmTests
 
@@ -218057,13 +218555,13 @@
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB
 25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (3 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (7 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch
 25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (7 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (3 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (6 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (11 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (6 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom
 25: [       OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB
@@ -218093,35 +218591,35 @@
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB
 25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (3 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (5 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (12 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (5 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (4 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (5 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (8 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (5 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom
 25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB
 25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (7 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (8 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (8 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms)
 25: [ RUN      ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom
-25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (8 ms)
+25: [       OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (6 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (1 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (6 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom
@@ -218129,50 +218627,50 @@
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (6 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (6 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (6 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (6 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (6 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (6 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (2 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (6 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (10 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (2 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (1 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch
-25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (10 ms)
+25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms)
 25: [ RUN      ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom
 25: [       OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms)
-25: [----------] 60 tests from NbnxmKernelTest (199 ms total)
+25: [----------] 60 tests from NbnxmKernelTest (122 ms total)
 25: 
 25: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest
 25: [ RUN      ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0
@@ -218182,9 +218680,9 @@
 25: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total)
 25: 
 25: [----------] Global test environment tear-down
-25: [==========] 80 tests from 3 test suites ran. (200 ms total)
+25: [==========] 80 tests from 3 test suites ran. (123 ms total)
 25: [  PASSED  ] 80 tests.
-25/89 Test #25: NbnxmTests ...................................   Passed    0.68 sec
+25/89 Test #25: NbnxmTests ...................................   Passed    0.32 sec
 test 26
       Start 26: CommandLineUnitTests
 
@@ -218195,12 +218693,12 @@
 26: [----------] Global test environment set-up.
 26: [----------] 3 tests from CommandLineHelpModuleTest
 26: [ RUN      ] CommandLineHelpModuleTest.PrintsGeneralHelp
-26: [       OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms)
+26: [       OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (1 ms)
 26: [ RUN      ] CommandLineHelpModuleTest.PrintsHelpOnTopic
 26: [       OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms)
 26: [ RUN      ] CommandLineHelpModuleTest.ExportsHelp
-26: [       OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms)
-26: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total)
+26: [       OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms)
+26: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total)
 26: 
 26: [----------] 7 tests from CommandLineHelpWriterTest
 26: [ RUN      ] CommandLineHelpWriterTest.HandlesOptionTypes
@@ -218217,7 +218715,7 @@
 26: [       OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms)
 26: [ RUN      ] CommandLineHelpWriterTest.HandlesKnownIssues
 26: [       OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms)
-26: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total)
+26: [----------] 7 tests from CommandLineHelpWriterTest (2 ms total)
 26: 
 26: [----------] 6 tests from CommandLineModuleManagerTest
 26: [ RUN      ] CommandLineModuleManagerTest.RunsModule
@@ -218232,7 +218730,7 @@
 26: [       OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms)
 26: [ RUN      ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames
 26: [       OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms)
-26: [----------] 6 tests from CommandLineModuleManagerTest (0 ms total)
+26: [----------] 6 tests from CommandLineModuleManagerTest (1 ms total)
 26: 
 26: [----------] 13 tests from CommandLineParserTest
 26: [ RUN      ] CommandLineParserTest.HandlesSingleValues
@@ -218333,12 +218831,12 @@
 26: [       OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms)
 26: [ RUN      ] ParseCommonArgsTest.CanKeepUnknownArgs
 26: [       OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms)
-26: [----------] 22 tests from ParseCommonArgsTest (1 ms total)
+26: [----------] 22 tests from ParseCommonArgsTest (2 ms total)
 26: 
 26: [----------] Global test environment tear-down
-26: [==========] 60 tests from 7 test suites ran. (4 ms total)
+26: [==========] 60 tests from 7 test suites ran. (10 ms total)
 26: [  PASSED  ] 60 tests.
-26/89 Test #26: CommandLineUnitTests .........................   Passed    0.25 sec
+26/89 Test #26: CommandLineUnitTests .........................   Passed    0.20 sec
 test 27
       Start 27: DomDecTests
 
@@ -218374,7 +218872,7 @@
 27: [----------] Global test environment tear-down
 27: [==========] 9 tests from 2 test suites ran. (0 ms total)
 27: [  PASSED  ] 9 tests.
-27/89 Test #27: DomDecTests ..................................   Passed    0.36 sec
+27/89 Test #27: DomDecTests ..................................   Passed    0.18 sec
 test 28
       Start 28: DomDecMpiTests
 
@@ -218385,19 +218883,19 @@
 28: [----------] Global test environment set-up.
 28: [----------] 4 tests from HaloExchangeTest
 28: [ RUN      ] HaloExchangeTest.Coordinates1dHaloWith1Pulse
-28: [       OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (8 ms)
+28: [       OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms)
 28: [ RUN      ] HaloExchangeTest.Coordinates1dHaloWith2Pulses
 28: [       OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms)
 28: [ RUN      ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim
 28: [       OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms)
 28: [ RUN      ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1
-28: [       OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (7 ms)
-28: [----------] 4 tests from HaloExchangeTest (87 ms total)
+28: [       OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms)
+28: [----------] 4 tests from HaloExchangeTest (0 ms total)
 28: 
 28: [----------] Global test environment tear-down
-28: [==========] 4 tests from 1 test suite ran. (87 ms total)
+28: [==========] 4 tests from 1 test suite ran. (0 ms total)
 28: [  PASSED  ] 4 tests.
-28/89 Test #28: DomDecMpiTests ...............................   Passed    0.52 sec
+28/89 Test #28: DomDecMpiTests ...............................   Passed    0.21 sec
 test 29
       Start 29: EwaldUnitTests
 
@@ -218423,7 +218921,7 @@
 29: 
 29: [----------] 108 tests from Pme_SplineAndSpreadTest
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (0 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread
@@ -218435,13 +218933,13 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread
@@ -218453,11 +218951,11 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread
@@ -218471,11 +218969,11 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread
@@ -218489,9 +218987,9 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (0 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline
@@ -218507,11 +219005,11 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread
@@ -218597,7 +219095,7 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (0 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread
@@ -218619,7 +219117,7 @@
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread
-29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms)
+29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread
@@ -218638,7 +219136,7 @@
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms)
 29: [ RUN      ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread
 29: [       OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms)
-29: [----------] 108 tests from Pme_SplineAndSpreadTest (74 ms total)
+29: [----------] 108 tests from Pme_SplineAndSpreadTest (102 ms total)
 29: 
 29: [----------] 64 tests from Pme_SolveTest
 29: [ RUN      ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -219159,7 +219657,7 @@
 29: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms)
 29: [ RUN      ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy
 29: [       OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms)
-29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (3 ms total)
+29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (4 ms total)
 29: 
 29: [----------] 64 tests from PmeDiffEps_SolveTest
 29: [ RUN      ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -219565,7 +220063,7 @@
 29: [       OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms)
 29: [ RUN      ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms
 29: [       OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms)
-29: [----------] 72 tests from Pme_GatherTest (8 ms total)
+29: [----------] 72 tests from Pme_GatherTest (9 ms total)
 29: 
 29: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest
 29: [ RUN      ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0
@@ -219584,7 +220082,7 @@
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0
 29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1
-29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms)
+29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (0 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2
 29: [       OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms)
 29: [ RUN      ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3
@@ -219632,7 +220130,7 @@
 29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (17 ms total)
 29: 
 29: [----------] Global test environment tear-down
-29: [==========] 407 tests from 9 test suites ran. (121 ms total)
+29: [==========] 407 tests from 9 test suites ran. (151 ms total)
 29: [  PASSED  ] 311 tests.
 29: [  SKIPPED ] 96 tests, listed below:
 29: [  SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_
@@ -219731,7 +220229,7 @@
 29: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy
 29: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_
 29: [  SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy
-29/89 Test #29: EwaldUnitTests ...............................   Passed    0.35 sec
+29/89 Test #29: EwaldUnitTests ...............................   Passed    0.36 sec
 test 30
       Start 30: FFTUnitTests
 
@@ -219742,15 +220240,15 @@
 30: [----------] Global test environment set-up.
 30: [----------] 2 tests from ManyFFTTest
 30: [ RUN      ] ManyFFTTest.Complex1DLength48Multi5Test
-30: [       OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms)
+30: [       OK ] ManyFFTTest.Complex1DLength48Multi5Test (6 ms)
 30: [ RUN      ] ManyFFTTest.Real1DLength48Multi5Test
 30: [       OK ] ManyFFTTest.Real1DLength48Multi5Test (7 ms)
-30: [----------] 2 tests from ManyFFTTest (12 ms total)
+30: [----------] 2 tests from ManyFFTTest (14 ms total)
 30: 
 30: [----------] 1 test from FFTTest
 30: [ RUN      ] FFTTest.Real2DLength18_15Test
-30: [       OK ] FFTTest.Real2DLength18_15Test (1 ms)
-30: [----------] 1 test from FFTTest (1 ms total)
+30: [       OK ] FFTTest.Real2DLength18_15Test (2 ms)
+30: [----------] 1 test from FFTTest (2 ms total)
 30: 
 30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D
 30: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/0
@@ -219760,9 +220258,9 @@
 30: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/2
 30: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms)
 30: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/3
-30: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms)
+30: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms)
 30: [ RUN      ] 7_8_25_36_60/FFTTest1D.Complex/4
-30: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (4 ms)
+30: [       OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms)
 30: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/0
 30: [       OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms)
 30: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/1
@@ -219770,22 +220268,22 @@
 30: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/2
 30: [       OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms)
 30: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/3
-30: [       OK ] 7_8_25_36_60/FFTTest1D.Real/3 (1 ms)
+30: [       OK ] 7_8_25_36_60/FFTTest1D.Real/3 (3 ms)
 30: [ RUN      ] 7_8_25_36_60/FFTTest1D.Real/4
-30: [       OK ] 7_8_25_36_60/FFTTest1D.Real/4 (6 ms)
-30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (15 ms total)
+30: [       OK ] 7_8_25_36_60/FFTTest1D.Real/4 (4 ms)
+30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (14 ms total)
 30: 
 30: [----------] 2 tests from Works/ParameterizedFFTTest3D
 30: [ RUN      ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9
 30: [       OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms)
 30: [ RUN      ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10
 30: [       OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms)
-30: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total)
+30: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total)
 30: 
 30: [----------] Global test environment tear-down
-30: [==========] 15 tests from 4 test suites ran. (31 ms total)
+30: [==========] 15 tests from 4 test suites ran. (34 ms total)
 30: [  PASSED  ] 15 tests.
-30/89 Test #30: FFTUnitTests .................................   Passed    0.34 sec
+30/89 Test #30: FFTUnitTests .................................   Passed    0.23 sec
 test 31
       Start 31: GpuUtilsUnitTests
 
@@ -219989,9 +220487,9 @@
 31: [----------] 4 tests from AllocatorTest/3 (0 ms total)
 31: 
 31: [----------] Global test environment tear-down
-31: [==========] 64 tests from 22 test suites ran. (0 ms total)
+31: [==========] 64 tests from 22 test suites ran. (1 ms total)
 31: [  PASSED  ] 64 tests.
-31/89 Test #31: GpuUtilsUnitTests ............................   Passed    0.36 sec
+31/89 Test #31: GpuUtilsUnitTests ............................   Passed    0.20 sec
 test 32
       Start 32: HardwareUnitTests
 
@@ -220007,14 +220505,14 @@
 32: 
 32: [----------] 4 tests from HardwareTopologyTest
 32: [ RUN      ] HardwareTopologyTest.Execute
-32: [       OK ] HardwareTopologyTest.Execute (3 ms)
+32: [       OK ] HardwareTopologyTest.Execute (8 ms)
 32: [ RUN      ] HardwareTopologyTest.HwlocExecute
 32: [       OK ] HardwareTopologyTest.HwlocExecute (7 ms)
 32: [ RUN      ] HardwareTopologyTest.ProcessorSelfconsistency
-32: [       OK ] HardwareTopologyTest.ProcessorSelfconsistency (3 ms)
+32: [       OK ] HardwareTopologyTest.ProcessorSelfconsistency (7 ms)
 32: [ RUN      ] HardwareTopologyTest.NumaCacheSelfconsistency
 32: [       OK ] HardwareTopologyTest.NumaCacheSelfconsistency (6 ms)
-32: [----------] 4 tests from HardwareTopologyTest (21 ms total)
+32: [----------] 4 tests from HardwareTopologyTest (29 ms total)
 32: 
 32: [----------] 1 test from DevicesManagerTest
 32: [ RUN      ] DevicesManagerTest.Serialization
@@ -220023,7 +220521,7 @@
 32: 
 32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest
 32: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0
-32: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms)
+32: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms)
 32: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1
 32: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms)
 32: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2
@@ -220032,11 +220530,11 @@
 32: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms)
 32: [ RUN      ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4
 32: [       OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms)
-32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total)
+32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (4 ms total)
 32: 
 32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest
 32: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0
-32: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms)
+32: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms)
 32: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1
 32: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms)
 32: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2
@@ -220045,34 +220543,34 @@
 32: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms)
 32: [ RUN      ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4
 32: [       OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms)
-32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total)
+32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total)
 32: 
 32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest
 32: [ RUN      ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0
-32: [       OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (2 ms)
+32: [       OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms)
 32: [ RUN      ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1
 32: [       OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms)
-32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (2 ms total)
+32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total)
 32: 
 32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest
 32: [ RUN      ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
-32: [       OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms)
-32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total)
+32: [       OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms)
+32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total)
 32: 
 32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest
 32: [ RUN      ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
-32: [       OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms)
-32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total)
+32: [       OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms)
+32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (2 ms total)
 32: 
 32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest
 32: [ RUN      ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0
-32: [       OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms)
-32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total)
+32: [       OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms)
+32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total)
 32: 
 32: [----------] Global test environment tear-down
-32: [==========] 21 tests from 9 test suites ran. (33 ms total)
+32: [==========] 21 tests from 9 test suites ran. (46 ms total)
 32: [  PASSED  ] 21 tests.
-32/89 Test #32: HardwareUnitTests ............................   Passed    0.37 sec
+32/89 Test #32: HardwareUnitTests ............................   Passed    0.24 sec
 test 33
       Start 33: MathUnitTests
 
@@ -220171,18 +220669,18 @@
 33: [ RUN      ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect
 33: [       OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms)
 33: [ RUN      ] DensitySimilarityTest.CrossCorrelationIsOne
-33: [       OK ] DensitySimilarityTest.CrossCorrelationIsOne (20 ms)
+33: [       OK ] DensitySimilarityTest.CrossCorrelationIsOne (31 ms)
 33: [ RUN      ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated
-33: [       OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (24 ms)
+33: [       OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (22 ms)
 33: [ RUN      ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated
-33: [       OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms)
+33: [       OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms)
 33: [ RUN      ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect
-33: [       OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (8 ms)
+33: [       OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms)
 33: [ RUN      ] DensitySimilarityTest.NormalizationCorrect
 33: [       OK ] DensitySimilarityTest.NormalizationCorrect (0 ms)
 33: [ RUN      ] DensitySimilarityTest.NormalizationAllNonPositive
 33: [       OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms)
-33: [----------] 14 tests from DensitySimilarityTest (55 ms total)
+33: [----------] 14 tests from DensitySimilarityTest (57 ms total)
 33: 
 33: [----------] 6 tests from StructureSimilarityTest
 33: [ RUN      ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD
@@ -220261,7 +220759,7 @@
 33: [       OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms)
 33: [ RUN      ] FunctionTest.ErfAndErfInvAreInversesDouble
 33: [       OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms)
-33: [----------] 21 tests from FunctionTest (0 ms total)
+33: [----------] 21 tests from FunctionTest (1 ms total)
 33: 
 33: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char
 33: [ RUN      ] FunctionTestIntegerTypes/0.IsPowerOfTwo
@@ -220465,10 +220963,10 @@
 33: 
 33: [----------] 2 tests from NelderMead
 33: [ RUN      ] NelderMead.Optimizes2DFunctionCorrectly
-33: [       OK ] NelderMead.Optimizes2DFunctionCorrectly (22 ms)
+33: [       OK ] NelderMead.Optimizes2DFunctionCorrectly (17 ms)
 33: [ RUN      ] NelderMead.Optimizes3DFunctorCorrectly
 33: [       OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms)
-33: [----------] 2 tests from NelderMead (22 ms total)
+33: [----------] 2 tests from NelderMead (17 ms total)
 33: 
 33: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator<int>
 33: [ RUN      ] PaddedVectorTest/0.DefaultConstructorWorks
@@ -220804,9 +221302,9 @@
 33: [----------] 40 tests from RVecTest (0 ms total)
 33: 
 33: [----------] Global test environment tear-down
-33: [==========] 304 tests from 38 test suites ran. (80 ms total)
+33: [==========] 304 tests from 38 test suites ran. (78 ms total)
 33: [  PASSED  ] 304 tests.
-33/89 Test #33: MathUnitTests ................................   Passed    0.38 sec
+33/89 Test #33: MathUnitTests ................................   Passed    0.26 sec
 test 34
       Start 34: MdrunUtilityUnitTests
 
@@ -220855,20 +221353,20 @@
 34: NOTE: Affinity setting failed.
 34: [       OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms)
 34: [ RUN      ] ThreadAffinityTest.PinsMultipleThreadsWithAuto
-34: [       OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (14 ms)
+34: [       OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms)
 34: [ RUN      ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced
-34: [       OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (4 ms)
+34: [       OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms)
 34: [ RUN      ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads
 34: [       OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms)
 34: [ RUN      ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing
 34: NOTE: Affinity setting for 1/2 threads failed.
 34: [       OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms)
-34: [----------] 17 tests from ThreadAffinityTest (19 ms total)
+34: [----------] 17 tests from ThreadAffinityTest (4 ms total)
 34: 
 34: [----------] Global test environment tear-down
-34: [==========] 21 tests from 2 test suites ran. (20 ms total)
+34: [==========] 21 tests from 2 test suites ran. (4 ms total)
 34: [  PASSED  ] 21 tests.
-34/89 Test #34: MdrunUtilityUnitTests ........................   Passed    0.36 sec
+34/89 Test #34: MdrunUtilityUnitTests ........................   Passed    0.19 sec
 test 35
       Start 35: MdrunUtilityMpiUnitTests
 
@@ -220879,22 +221377,22 @@
 35: [----------] Global test environment set-up.
 35: [----------] 6 tests from ThreadAffinityMultiRankTest
 35: [ RUN      ] ThreadAffinityMultiRankTest.PinsWholeNode
-35: [       OK ] ThreadAffinityMultiRankTest.PinsWholeNode (52 ms)
+35: [       OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms)
 35: [ RUN      ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride
-35: [       OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (44 ms)
+35: [       OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms)
 35: [ RUN      ] ThreadAffinityMultiRankTest.PinsTwoNodes
-35: [       OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (56 ms)
+35: [       OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms)
 35: [ RUN      ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled
-35: [       OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (39 ms)
+35: [       OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms)
 35: [ RUN      ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto
-35: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (39 ms)
+35: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms)
 35: [ RUN      ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce
-35: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (51 ms)
-35: [----------] 6 tests from ThreadAffinityMultiRankTest (355 ms total)
+35: [       OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms)
+35: [----------] 6 tests from ThreadAffinityMultiRankTest (3 ms total)
 35: 
 35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest
 35: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly
-35: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (28 ms)
+35: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms)
 35: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly
 35: [       OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms)
 35: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain
@@ -220907,12 +221405,12 @@
 35: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms)
 35: [ RUN      ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly
 35: [       OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms)
-35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (29 ms total)
+35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (3 ms total)
 35: 
 35: [----------] Global test environment tear-down
-35: [==========] 13 tests from 2 test suites ran. (385 ms total)
+35: [==========] 13 tests from 2 test suites ran. (6 ms total)
 35: [  PASSED  ] 13 tests.
-35/89 Test #35: MdrunUtilityMpiUnitTests .....................   Passed    1.10 sec
+35/89 Test #35: MdrunUtilityMpiUnitTests .....................   Passed    0.21 sec
 test 36
       Start 36: MDSpanTests
 
@@ -221009,7 +221507,7 @@
 36: [----------] Global test environment tear-down
 36: [==========] 32 tests from 7 test suites ran. (0 ms total)
 36: [  PASSED  ] 32 tests.
-36/89 Test #36: MDSpanTests ..................................   Passed    0.38 sec
+36/89 Test #36: MDSpanTests ..................................   Passed    0.18 sec
 test 37
       Start 37: MdtypesUnitTest
 
@@ -221042,10 +221540,10 @@
 37: 
 37: [----------] 2 tests from CheckpointDataTest
 37: [ RUN      ] CheckpointDataTest.SingleDataTest
-37: [       OK ] CheckpointDataTest.SingleDataTest (0 ms)
+37: [       OK ] CheckpointDataTest.SingleDataTest (1 ms)
 37: [ RUN      ] CheckpointDataTest.MultiDataTest
-37: [       OK ] CheckpointDataTest.MultiDataTest (3 ms)
-37: [----------] 2 tests from CheckpointDataTest (3 ms total)
+37: [       OK ] CheckpointDataTest.MultiDataTest (8 ms)
+37: [----------] 2 tests from CheckpointDataTest (9 ms total)
 37: 
 37: [----------] 7 tests from ForceBuffers
 37: [ RUN      ] ForceBuffers.ConstructsUnpinned
@@ -221198,7 +221696,7 @@
 37: [       OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms)
 37: [ RUN      ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3
 37: [       OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms)
-37: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total)
+37: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (2 ms total)
 37: 
 37: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest
 37: [ RUN      ] ChecksStepInterval/MtsIntervalTest.Works/0
@@ -221234,9 +221732,9 @@
 37: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total)
 37: 
 37: [----------] Global test environment tear-down
-37: [==========] 97 tests from 7 test suites ran. (4 ms total)
+37: [==========] 97 tests from 7 test suites ran. (12 ms total)
 37: [  PASSED  ] 97 tests.
-37/89 Test #37: MdtypesUnitTest ..............................   Passed    0.30 sec
+37/89 Test #37: MdtypesUnitTest ..............................   Passed    0.20 sec
 test 38
       Start 38: OnlineHelpUnitTests
 
@@ -221299,12 +221797,12 @@
 38: [       OK ] HelpWriterContextTest.FormatsGridTable (0 ms)
 38: [ RUN      ] HelpWriterContextTest.FormatsTitles
 38: [       OK ] HelpWriterContextTest.FormatsTitles (0 ms)
-38: [----------] 11 tests from HelpWriterContextTest (0 ms total)
+38: [----------] 11 tests from HelpWriterContextTest (1 ms total)
 38: 
 38: [----------] Global test environment tear-down
-38: [==========] 22 tests from 4 test suites ran. (1 ms total)
+38: [==========] 22 tests from 4 test suites ran. (3 ms total)
 38: [  PASSED  ] 22 tests.
-38/89 Test #38: OnlineHelpUnitTests ..........................   Passed    0.45 sec
+38/89 Test #38: OnlineHelpUnitTests ..........................   Passed    0.19 sec
 test 39
       Start 39: OptionsUnitTests
 
@@ -221590,9 +222088,9 @@
 39: [----------] 7 tests from TreeValueSupportTest (0 ms total)
 39: 
 39: [----------] Global test environment tear-down
-39: [==========] 111 tests from 18 test suites ran. (2 ms total)
+39: [==========] 111 tests from 18 test suites ran. (7 ms total)
 39: [  PASSED  ] 111 tests.
-39/89 Test #39: OptionsUnitTests .............................   Passed    0.30 sec
+39/89 Test #39: OptionsUnitTests .............................   Passed    0.20 sec
 test 40
       Start 40: PbcutilUnitTest
 
@@ -221688,12 +222186,12 @@
 40: [       OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms)
 40: [ RUN      ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26
 40: [       OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms)
-40: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (3 ms total)
+40: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (9 ms total)
 40: 
 40: [----------] Global test environment tear-down
-40: [==========] 37 tests from 5 test suites ran. (3 ms total)
+40: [==========] 37 tests from 5 test suites ran. (10 ms total)
 40: [  PASSED  ] 37 tests.
-40/89 Test #40: PbcutilUnitTest ..............................   Passed    0.32 sec
+40/89 Test #40: PbcutilUnitTest ..............................   Passed    0.20 sec
 test 41
       Start 41: RandomUnitTests
 
@@ -221821,9 +222319,9 @@
 41: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total)
 41: 
 41: [----------] Global test environment tear-down
-41: [==========] 44 tests from 10 test suites ran. (1 ms total)
+41: [==========] 44 tests from 10 test suites ran. (3 ms total)
 41: [  PASSED  ] 44 tests.
-41/89 Test #41: RandomUnitTests ..............................   Passed    0.38 sec
+41/89 Test #41: RandomUnitTests ..............................   Passed    0.20 sec
 test 42
       Start 42: RestraintTests
 
@@ -221840,7 +222338,7 @@
 42: [----------] Global test environment tear-down
 42: [==========] 1 test from 1 test suite ran. (0 ms total)
 42: [  PASSED  ] 1 test.
-42/89 Test #42: RestraintTests ...............................   Passed    0.33 sec
+42/89 Test #42: RestraintTests ...............................   Passed    0.18 sec
 test 43
       Start 43: TableUnitTests
 
@@ -221851,11 +222349,11 @@
 43: [----------] Global test environment set-up.
 43: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable
 43: [ RUN      ] SplineTableTest/0.HandlesIncorrectInput
-43: [       OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms)
+43: [       OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms)
 43: [ RUN      ] SplineTableTest/0.Sinc
-43: [       OK ] SplineTableTest/0.Sinc (0 ms)
+43: [       OK ] SplineTableTest/0.Sinc (1 ms)
 43: [ RUN      ] SplineTableTest/0.LJ12
-43: [       OK ] SplineTableTest/0.LJ12 (5 ms)
+43: [       OK ] SplineTableTest/0.LJ12 (12 ms)
 43: [ RUN      ] SplineTableTest/0.PmeCorrection
 43: [       OK ] SplineTableTest/0.PmeCorrection (0 ms)
 43: [ RUN      ] SplineTableTest/0.HandlesIncorrectNumericalInput
@@ -221863,14 +222361,14 @@
 43: [ RUN      ] SplineTableTest/0.NumericalInputPmeCorr
 43: [       OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms)
 43: [ RUN      ] SplineTableTest/0.TwoFunctions
-43: [       OK ] SplineTableTest/0.TwoFunctions (21 ms)
+43: [       OK ] SplineTableTest/0.TwoFunctions (18 ms)
 43: [ RUN      ] SplineTableTest/0.ThreeFunctions
-43: [       OK ] SplineTableTest/0.ThreeFunctions (18 ms)
+43: [       OK ] SplineTableTest/0.ThreeFunctions (16 ms)
 43: [ RUN      ] SplineTableTest/0.Simd
-43: [       OK ] SplineTableTest/0.Simd (10 ms)
+43: [       OK ] SplineTableTest/0.Simd (3 ms)
 43: [ RUN      ] SplineTableTest/0.SimdTwoFunctions
-43: [       OK ] SplineTableTest/0.SimdTwoFunctions (12 ms)
-43: [----------] 10 tests from SplineTableTest/0 (69 ms total)
+43: [       OK ] SplineTableTest/0.SimdTwoFunctions (11 ms)
+43: [----------] 10 tests from SplineTableTest/0 (67 ms total)
 43: 
 43: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable
 43: [ RUN      ] SplineTableTest/1.HandlesIncorrectInput
@@ -221884,21 +222382,21 @@
 43: [ RUN      ] SplineTableTest/1.HandlesIncorrectNumericalInput
 43: [       OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms)
 43: [ RUN      ] SplineTableTest/1.NumericalInputPmeCorr
-43: [       OK ] SplineTableTest/1.NumericalInputPmeCorr (8 ms)
+43: [       OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms)
 43: [ RUN      ] SplineTableTest/1.TwoFunctions
 43: [       OK ] SplineTableTest/1.TwoFunctions (1 ms)
 43: [ RUN      ] SplineTableTest/1.ThreeFunctions
-43: [       OK ] SplineTableTest/1.ThreeFunctions (1 ms)
+43: [       OK ] SplineTableTest/1.ThreeFunctions (2 ms)
 43: [ RUN      ] SplineTableTest/1.Simd
 43: [       OK ] SplineTableTest/1.Simd (0 ms)
 43: [ RUN      ] SplineTableTest/1.SimdTwoFunctions
 43: [       OK ] SplineTableTest/1.SimdTwoFunctions (1 ms)
-43: [----------] 10 tests from SplineTableTest/1 (15 ms total)
+43: [----------] 10 tests from SplineTableTest/1 (8 ms total)
 43: 
 43: [----------] Global test environment tear-down
-43: [==========] 20 tests from 2 test suites ran. (84 ms total)
+43: [==========] 20 tests from 2 test suites ran. (76 ms total)
 43: [  PASSED  ] 20 tests.
-43/89 Test #43: TableUnitTests ...............................   Passed    0.54 sec
+43/89 Test #43: TableUnitTests ...............................   Passed    0.26 sec
 test 44
       Start 44: TaskAssignmentUnitTests
 
@@ -221922,7 +222420,7 @@
 44: [----------] Global test environment tear-down
 44: [==========] 3 tests from 2 test suites ran. (0 ms total)
 44: [  PASSED  ] 3 tests.
-44/89 Test #44: TaskAssignmentUnitTests ......................   Passed    0.34 sec
+44/89 Test #44: TaskAssignmentUnitTests ......................   Passed    0.19 sec
 test 45
       Start 45: GmxTimingTests
 
@@ -221941,15 +222439,15 @@
 45: [ RUN      ] TimingTest.SubElementNoCountingWorks
 45: [       OK ] TimingTest.SubElementNoCountingWorks (0 ms)
 45: [ RUN      ] TimingTest.RunWallCycle
-45: [       OK ] TimingTest.RunWallCycle (3 ms)
+45: [       OK ] TimingTest.RunWallCycle (1 ms)
 45: [ RUN      ] TimingTest.RunWallCycleSub
 45: [       OK ] TimingTest.RunWallCycleSub (0 ms)
-45: [----------] 6 tests from TimingTest (3 ms total)
+45: [----------] 6 tests from TimingTest (1 ms total)
 45: 
 45: [----------] Global test environment tear-down
-45: [==========] 6 tests from 1 test suite ran. (3 ms total)
+45: [==========] 6 tests from 1 test suite ran. (1 ms total)
 45: [  PASSED  ] 6 tests.
-45/89 Test #45: GmxTimingTests ...............................   Passed    0.32 sec
+45/89 Test #45: GmxTimingTests ...............................   Passed    0.19 sec
 test 46
       Start 46: TopologyTest
 
@@ -222003,7 +222501,7 @@
 46:          be removed in a future GROMACS version. Please, consider
 46:          using another file format for your input.
 46: 
-46: [       OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms)
+46: [       OK ] IndexTest.AnalyseWorksDefaultGroups (6 ms)
 46: [ RUN      ] IndexTest.WriteIndexWorks
 46: 
 46: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -222015,7 +222513,7 @@
 46:          be removed in a future GROMACS version. Please, consider
 46:          using another file format for your input.
 46: 
-46: [       OK ] IndexTest.WriteIndexWorks (2 ms)
+46: [       OK ] IndexTest.WriteIndexWorks (4 ms)
 46: [ RUN      ] IndexTest.WriteAndReadIndexWorks
 46: 
 46: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -222027,8 +222525,8 @@
 46:          be removed in a future GROMACS version. Please, consider
 46:          using another file format for your input.
 46: 
-46: [       OK ] IndexTest.WriteAndReadIndexWorks (1 ms)
-46: [----------] 3 tests from IndexTest (6 ms total)
+46: [       OK ] IndexTest.WriteAndReadIndexWorks (4 ms)
+46: [----------] 3 tests from IndexTest (16 ms total)
 46: 
 46: [----------] 4 tests from MtopTest
 46: [ RUN      ] MtopTest.RangeBasedLoop
@@ -222052,7 +222550,7 @@
 46: [ RUN      ] StringTableTest.AddSingleEntry
 46: [       OK ] StringTableTest.AddSingleEntry (0 ms)
 46: [ RUN      ] StringTableTest.CanAccessWithAt
-46: [       OK ] StringTableTest.CanAccessWithAt (4 ms)
+46: [       OK ] StringTableTest.CanAccessWithAt (0 ms)
 46: [ RUN      ] StringTableTest.CanAccessWithBracket
 46: [       OK ] StringTableTest.CanAccessWithBracket (0 ms)
 46: [ RUN      ] StringTableTest.ThrowsOutOfRange
@@ -222075,7 +222573,7 @@
 46: [       OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms)
 46: [ RUN      ] StringTableTest.CanCopyToLegacyTable
 46: [       OK ] StringTableTest.CanCopyToLegacyTable (0 ms)
-46: [----------] 13 tests from StringTableTest (5 ms total)
+46: [----------] 13 tests from StringTableTest (2 ms total)
 46: 
 46: [----------] 6 tests from LegacySymtabTest
 46: [ RUN      ] LegacySymtabTest.EmptyOnOpen
@@ -222233,7 +222731,7 @@
 46: [ RUN      ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8
 46: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 (0 ms)
 46: [ RUN      ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9
-46: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 (8 ms)
+46: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 (0 ms)
 46: [ RUN      ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10
 46: [       OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 (0 ms)
 46: [ RUN      ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11
@@ -222325,12 +222823,12 @@
 46: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (13 ms total)
 46: 
 46: [----------] Global test environment tear-down
-46: [==========] 153 tests from 10 test suites ran. (25 ms total)
+46: [==========] 153 tests from 10 test suites ran. (33 ms total)
 46: [  PASSED  ] 153 tests.
 46: 
 46:   YOU HAVE 1 DISABLED TEST
 46: 
-46/89 Test #46: TopologyTest .................................   Passed    0.40 sec
+46/89 Test #46: TopologyTest .................................   Passed    0.22 sec
 test 47
       Start 47: PullTest
 
@@ -222360,12 +222858,12 @@
 47: [       OK ] PullTest.TransformationCoordTimeNotAllowed (0 ms)
 47: [ RUN      ] PullTest.TransformationCoordDummyExpression
 47: [       OK ] PullTest.TransformationCoordDummyExpression (0 ms)
-47: [----------] 10 tests from PullTest (0 ms total)
+47: [----------] 10 tests from PullTest (1 ms total)
 47: 
 47: [----------] Global test environment tear-down
-47: [==========] 10 tests from 1 test suite ran. (0 ms total)
+47: [==========] 10 tests from 1 test suite ran. (1 ms total)
 47: [  PASSED  ] 10 tests.
-47/89 Test #47: PullTest .....................................   Passed    0.21 sec
+47/89 Test #47: PullTest .....................................   Passed    0.19 sec
 test 48
       Start 48: SimdUnitTests
 
@@ -222764,15 +223262,15 @@
 48: [ RUN      ] SimdMathTest.invsqrtPair
 48: [       OK ] SimdMathTest.invsqrtPair (0 ms)
 48: [ RUN      ] SimdMathTest.sqrt
-48: [       OK ] SimdMathTest.sqrt (0 ms)
+48: [       OK ] SimdMathTest.sqrt (1 ms)
 48: [ RUN      ] SimdMathTest.sqrtUnsafe
 48: [       OK ] SimdMathTest.sqrtUnsafe (0 ms)
 48: [ RUN      ] SimdMathTest.inv
-48: [       OK ] SimdMathTest.inv (0 ms)
+48: [       OK ] SimdMathTest.inv (1 ms)
 48: [ RUN      ] SimdMathTest.maskzInv
 48: [       OK ] SimdMathTest.maskzInv (0 ms)
 48: [ RUN      ] SimdMathTest.cbrt
-48: [       OK ] SimdMathTest.cbrt (0 ms)
+48: [       OK ] SimdMathTest.cbrt (1 ms)
 48: [ RUN      ] SimdMathTest.invcbrt
 48: [       OK ] SimdMathTest.invcbrt (1 ms)
 48: [ RUN      ] SimdMathTest.log2
@@ -222780,11 +223278,11 @@
 48: [ RUN      ] SimdMathTest.log
 48: [       OK ] SimdMathTest.log (0 ms)
 48: [ RUN      ] SimdMathTest.exp2
-48: [       OK ] SimdMathTest.exp2 (0 ms)
+48: [       OK ] SimdMathTest.exp2 (1 ms)
 48: [ RUN      ] SimdMathTest.exp2Unsafe
 48: [       OK ] SimdMathTest.exp2Unsafe (0 ms)
 48: [ RUN      ] SimdMathTest.exp
-48: [       OK ] SimdMathTest.exp (0 ms)
+48: [       OK ] SimdMathTest.exp (1 ms)
 48: [ RUN      ] SimdMathTest.expUnsafe
 48: [       OK ] SimdMathTest.expUnsafe (0 ms)
 48: [ RUN      ] SimdMathTest.pow
@@ -222796,11 +223294,11 @@
 48: [ RUN      ] SimdMathTest.erfc
 48: [       OK ] SimdMathTest.erfc (0 ms)
 48: [ RUN      ] SimdMathTest.sin
-48: [       OK ] SimdMathTest.sin (4 ms)
+48: [       OK ] SimdMathTest.sin (0 ms)
 48: [ RUN      ] SimdMathTest.cos
 48: [       OK ] SimdMathTest.cos (0 ms)
 48: [ RUN      ] SimdMathTest.tan
-48: [       OK ] SimdMathTest.tan (0 ms)
+48: [       OK ] SimdMathTest.tan (1 ms)
 48: [ RUN      ] SimdMathTest.asin
 48: [       OK ] SimdMathTest.asin (0 ms)
 48: [ RUN      ] SimdMathTest.acos
@@ -222822,23 +223320,23 @@
 48: [ RUN      ] SimdMathTest.sqrtSingleAccuracyUnsafe
 48: [       OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms)
 48: [ RUN      ] SimdMathTest.invSingleAccuracy
-48: [       OK ] SimdMathTest.invSingleAccuracy (5 ms)
+48: [       OK ] SimdMathTest.invSingleAccuracy (1 ms)
 48: [ RUN      ] SimdMathTest.cbrtSingleAccuracy
 48: [       OK ] SimdMathTest.cbrtSingleAccuracy (0 ms)
 48: [ RUN      ] SimdMathTest.invcbrtSingleAccuracy
-48: [       OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms)
+48: [       OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms)
 48: [ RUN      ] SimdMathTest.log2SingleAccuracy
 48: [       OK ] SimdMathTest.log2SingleAccuracy (0 ms)
 48: [ RUN      ] SimdMathTest.logSingleAccuracy
 48: [       OK ] SimdMathTest.logSingleAccuracy (0 ms)
 48: [ RUN      ] SimdMathTest.exp2SingleAccuracy
-48: [       OK ] SimdMathTest.exp2SingleAccuracy (0 ms)
+48: [       OK ] SimdMathTest.exp2SingleAccuracy (1 ms)
 48: [ RUN      ] SimdMathTest.exp2SingleAccuracyUnsafe
 48: [       OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms)
 48: [ RUN      ] SimdMathTest.expSingleAccuracy
-48: [       OK ] SimdMathTest.expSingleAccuracy (0 ms)
+48: [       OK ] SimdMathTest.expSingleAccuracy (1 ms)
 48: [ RUN      ] SimdMathTest.expSingleAccuracyUnsafe
-48: [       OK ] SimdMathTest.expSingleAccuracyUnsafe (4 ms)
+48: [       OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms)
 48: [ RUN      ] SimdMathTest.powSingleAccuracy
 48: [       OK ] SimdMathTest.powSingleAccuracy (0 ms)
 48: [ RUN      ] SimdMathTest.powSingleAccuracyUnsafe
@@ -222865,7 +223363,7 @@
 48: [       OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms)
 48: [ RUN      ] SimdMathTest.pmePotentialCorrectionSingleAccuracy
 48: [       OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms)
-48: [----------] 56 tests from SimdMathTest (30 ms total)
+48: [----------] 56 tests from SimdMathTest (38 ms total)
 48: 
 48: [----------] 1 test from EmptyArrayRefTest
 48: [ RUN      ] EmptyArrayRefTest.IsEmpty
@@ -223017,9 +223515,9 @@
 48: [----------] 1 test from Simd4VectorOperationsTest (0 ms total)
 48: 
 48: [----------] Global test environment tear-down
-48: [==========] 288 tests from 22 test suites ran. (31 ms total)
+48: [==========] 288 tests from 22 test suites ran. (40 ms total)
 48: [  PASSED  ] 288 tests.
-48/89 Test #48: SimdUnitTests ................................   Passed    0.33 sec
+48/89 Test #48: SimdUnitTests ................................   Passed    0.23 sec
 test 49
       Start 49: CompatibilityHelpersTests
 
@@ -223067,7 +223565,7 @@
 49: [----------] Global test environment tear-down
 49: [==========] 9 tests from 6 test suites ran. (0 ms total)
 49: [  PASSED  ] 9 tests.
-49/89 Test #49: CompatibilityHelpersTests ....................   Passed    0.22 sec
+49/89 Test #49: CompatibilityHelpersTests ....................   Passed    0.19 sec
 test 50
       Start 50: GmxAnaTest
 
@@ -223104,7 +223602,7 @@
 50: Now printing out rotamer occupancies...
 50: Now calculating Chi product trajectories...
 50: 
Printing chiproductLYS1.xvg    and histo-chiprodLYS1.xvg  
Printing chiproductVAL2.xvg    and histo-chiprodVAL2.xvg  
Printing chiproductPHE3.xvg    and histo-chiprodPHE3.xvg  
Printing chiproductARG5.xvg    and histo-chiprodARG5.xvg  
Printing chiproductCYS6.xvg    and histo-chiprodCYS6.xvg  
Printing chiproductGLU7.xvg    and histo-chiprodGLU7.xvg  
Printing chiproductLEU8.xvg    and histo-chiprodLEU8.xvg  
-50: [       OK ] GmxChiTest.gmxchiWorksWithAll (796 ms)
+50: [       OK ] GmxChiTest.gmxchiWorksWithAll (439 ms)
 50: [ RUN      ] GmxChiTest.gmxchiWorksWithr0AndrN
 50: Analyzing from residue 2 to residue 6
 50: 5 residues with dihedrals found
@@ -223119,8 +223617,8 @@
 50: Now printing out rotamer occupancies...
 50: Now calculating Chi product trajectories...
 50: 
Printing chiproductVAL2.xvg    and histo-chiprodVAL2.xvg  
Printing chiproductPHE3.xvg    and histo-chiprodPHE3.xvg  
Printing chiproductARG5.xvg    and histo-chiprodARG5.xvg  
Printing chiproductCYS6.xvg    and histo-chiprodCYS6.xvg  
-50: [       OK ] GmxChiTest.gmxchiWorksWithr0AndrN (219 ms)
-50: [----------] 2 tests from GmxChiTest (1097 ms total)
+50: [       OK ] GmxChiTest.gmxchiWorksWithr0AndrN (202 ms)
+50: [----------] 2 tests from GmxChiTest (716 ms total)
 50: 
 50: [----------] 10 tests from MindistTest
 50: [ RUN      ] MindistTest.mindistWorksWithSingleAtoms
@@ -223134,7 +223632,7 @@
 50: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 50: Selected 0: 'atom1'
 50: Selected 1: 'atom2'
-50: [       OK ] MindistTest.mindistWorksWithSingleAtoms (13 ms)
+50: [       OK ] MindistTest.mindistWorksWithSingleAtoms (5 ms)
 50: [ RUN      ] MindistTest.mindistWorksWithMultipleAtoms
 50: Group     0 (          atom1) has     1 elements
 50: Group     1 (          atom2) has     1 elements
@@ -223244,7 +223742,7 @@
 50: Selected 5: 'atoms123'
 50: Special case: making distance matrix between all atoms in group atoms123
 50: [       OK ] MindistTest.matrixWorks (0 ms)
-50: [----------] 10 tests from MindistTest (17 ms total)
+50: [----------] 10 tests from MindistTest (9 ms total)
 50: 
 50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj
 50: [ RUN      ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0
@@ -223254,7 +223752,7 @@
 50: Select a group: trr version: GMX_trn_file (single precision)
 50: 
Reading frame       0 time    0.000   
Reading frame       1 time    1.000   
Last frame          1 time    1.000   
 50: Selected 0: 'System'
-50: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (8 ms)
+50: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms)
 50: [ RUN      ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1
 50: Group     0 (         System) has     6 elements
 50: Group     1 (          Water) has     6 elements
@@ -223337,7 +223835,7 @@
 50:          using another file format for your input.
 50: 
 50: Selected 0: 'System'
-50: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (0 ms)
+50: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms)
 50: [ RUN      ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2
 50: Group     0 (         System) has     6 elements
 50: Group     1 (          Water) has     6 elements
@@ -223385,7 +223883,7 @@
 50:          using another file format for your input.
 50: 
 50: Selected 0: 'System'
-50: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (9 ms)
+50: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (0 ms)
 50: [ RUN      ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4
 50: Group     0 (         System) has     6 elements
 50: Group     1 (          Water) has     6 elements
@@ -223432,12 +223930,12 @@
 50: 
 50: Selected 0: 'System'
 50: [       OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms)
-50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (26 ms total)
+50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (10 ms total)
 50: 
 50: [----------] Global test environment tear-down
-50: [==========] 29 tests from 4 test suites ran. (1141 ms total)
+50: [==========] 29 tests from 4 test suites ran. (736 ms total)
 50: [  PASSED  ] 29 tests.
-50/89 Test #50: GmxAnaTest ...................................   Passed    1.39 sec
+50/89 Test #50: GmxAnaTest ...................................   Passed    0.93 sec
 test 51
       Start 51: GmxPreprocessTests
 
@@ -223448,7 +223946,7 @@
 51: [----------] Global test environment set-up.
 51: [----------] 4 tests from GenconfTest
 51: [ RUN      ] GenconfTest.nbox_Works
-51: [       OK ] GenconfTest.nbox_Works (0 ms)
+51: [       OK ] GenconfTest.nbox_Works (1 ms)
 51: [ RUN      ] GenconfTest.nbox_norenumber_Works
 51: [       OK ] GenconfTest.nbox_norenumber_Works (0 ms)
 51: [ RUN      ] GenconfTest.nbox_dist_Works
@@ -223467,7 +223965,7 @@
 51: center of geometry: 1.733667, 1.477000, 0.905167
 51: center of geometry: 1.733667, 1.477000, 0.905167
 51: [       OK ] GenconfTest.nbox_rot_Works (0 ms)
-51: [----------] 4 tests from GenconfTest (1 ms total)
+51: [----------] 4 tests from GenconfTest (4 ms total)
 51: 
 51: [----------] 2 tests from GenionTest
 51: [ RUN      ] GenionTest.HighConcentrationIonPlacement
@@ -223517,7 +224015,7 @@
 51: Replacing solvent molecule 155 (atom 465) with CL
 51: Replacing solvent molecule 99 (atom 297) with CL
 51: 
-51: Setting the LD random seed to -553731073
+51: Setting the LD random seed to -1131417702
 51: 
 51: Generated 331705 of the 331705 non-bonded parameter combinations
 51: 
@@ -223535,7 +224033,7 @@
 51: Will try to add 4 NA ions and 4 CL ions.
 51: Select a continuous group of solvent molecules
 51: Selected 1: 'Water'
-51: [       OK ] GenionTest.HighConcentrationIonPlacement (294 ms)
+51: [       OK ] GenionTest.HighConcentrationIonPlacement (174 ms)
 51: [ RUN      ] GenionTest.NoIonPlacement
 51: 
 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]:
@@ -223567,7 +224065,7 @@
 51: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 51: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 51: No ions to add, will just copy input configuration.
-51: Setting the LD random seed to -167713
+51: Setting the LD random seed to -438864002
 51: 
 51: Generated 331705 of the 331705 non-bonded parameter combinations
 51: 
@@ -223582,8 +224080,8 @@
 51: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 51: 
 51: This run will generate roughly 0 Mb of data
-51: [       OK ] GenionTest.NoIonPlacement (261 ms)
-51: [----------] 2 tests from GenionTest (556 ms total)
+51: [       OK ] GenionTest.NoIonPlacement (135 ms)
+51: [----------] 2 tests from GenionTest (310 ms total)
 51: 
 51: [----------] 1 test from GenRestrTest
 51: [ RUN      ] GenRestrTest.SimpleRestraintsGenerated
@@ -223671,7 +224169,7 @@
 51: 
 51: There were 2 NOTEs
 51: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-51: Setting the LD random seed to 515876860
+51: Setting the LD random seed to -96469603
 51: 
 51: Generated 10 of the 10 non-bonded parameter combinations
 51: 
@@ -223679,7 +224177,7 @@
 51: 
 51: Excluding 0 bonded neighbours molecule type 'A'
 51: 
-51: Setting gen_seed to -168108563
+51: Setting gen_seed to -1813923849
 51: 
 51: Velocities were taken from a Maxwell distribution at 300 K
 51: Analysing residue names:
@@ -223695,8 +224193,8 @@
 51: Note that mdrun will redetermine rlist based on the actual pair-list setup
 51: 
 51: This run will generate roughly 0 Mb of data
-51: [       OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (6 ms)
-51: [----------] 1 test from GromppDirectiveTest (6 ms total)
+51: [       OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (2 ms)
+51: [----------] 1 test from GromppDirectiveTest (2 ms total)
 51: 
 51: [----------] 5 tests from InsertMoleculesTest
 51: [ RUN      ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration
@@ -223763,7 +224261,7 @@
 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro
 51: 
 51: Output configuration contains 10 atoms in 10 residues
-51: [       OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (4 ms)
+51: [       OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms)
 51: [ RUN      ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox
 51: Reading solute configuration
 51: Initialising inter-atomic distances...
@@ -223865,8 +224363,8 @@
 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro
 51: 
 51: Output configuration contains 6 atoms in 3 residues
-51: [       OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (5 ms)
-51: [----------] 5 tests from InsertMoleculesTest (14 ms total)
+51: [       OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms)
+51: [----------] 5 tests from InsertMoleculesTest (5 ms total)
 51: 
 51: [----------] 3 tests from MassRepartitioning
 51: [ RUN      ] MassRepartitioning.ValidCaseWorks
@@ -223908,7 +224406,7 @@
 51:   For a correct single-point energy evaluation with nsteps = 0, use
 51:   continuation = yes to avoid constraining the input coordinates.
 51: 
-51: [       OK ] GetIrTest.AcceptsKeyWithoutValue (5 ms)
+51: [       OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms)
 51: [ RUN      ] GetIrTest.RejectsValueWithoutKey
 51: [       OK ] GetIrTest.RejectsValueWithoutKey (0 ms)
 51: [ RUN      ] GetIrTest.RejectsEmptyKeyAndEmptyValue
@@ -223937,7 +224435,7 @@
 51:   For a correct single-point energy evaluation with nsteps = 0, use
 51:   continuation = yes to avoid constraining the input coordinates.
 51: 
-51: [       OK ] GetIrTest.MtsCheckNstcalcenergy (5 ms)
+51: [       OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms)
 51: [ RUN      ] GetIrTest.MtsCheckNstenergy
 51: 
 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]:
@@ -224003,7 +224501,7 @@
 51:   Lambda state must be set, either with init-lambda-state or with
 51:   init-lambda
 51: 
-51: [       OK ] GetIrTest.MtsCheckNstdhdl (5 ms)
+51: [       OK ] GetIrTest.MtsCheckNstdhdl (1 ms)
 51: [ RUN      ] GetIrTest.AcceptsElectricField
 51: 
 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]:
@@ -224024,7 +224522,7 @@
 51:   For a correct single-point energy evaluation with nsteps = 0, use
 51:   continuation = yes to avoid constraining the input coordinates.
 51: 
-51: [       OK ] GetIrTest.AcceptsElectricFieldOscillating (5 ms)
+51: [       OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms)
 51: [ RUN      ] GetIrTest.RejectsDuplicateOldAndNewKeys
 51: [       OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (0 ms)
 51: [ RUN      ] GetIrTest.AcceptsImplicitSolventNo
@@ -224042,7 +224540,7 @@
 51:   For a correct single-point energy evaluation with nsteps = 0, use
 51:   continuation = yes to avoid constraining the input coordinates.
 51: 
-51: [       OK ] GetIrTest.AcceptsMimic (5 ms)
+51: [       OK ] GetIrTest.AcceptsMimic (1 ms)
 51: [ RUN      ] GetIrTest.AcceptsTransformationCoord
 51: 
 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]:
@@ -224067,7 +224565,7 @@
 51:   For a correct single-point energy evaluation with nsteps = 0, use
 51:   continuation = yes to avoid constraining the input coordinates.
 51: 
-51: [       OK ] GetIrTest.InvalidTransformationCoordWithConstraint (5 ms)
+51: [       OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms)
 51: [ RUN      ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression
 51: 
 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]:
@@ -224103,7 +224601,7 @@
 51:   For a correct single-point energy evaluation with nsteps = 0, use
 51:   continuation = yes to avoid constraining the input coordinates.
 51: 
-51: [       OK ] GetIrTest.MissingTransformationCoordExpression (5 ms)
+51: [       OK ] GetIrTest.MissingTransformationCoordExpression (1 ms)
 51: [ RUN      ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep
 51: [       OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms)
 51: [ RUN      ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta
@@ -224111,7 +224609,7 @@
 51: [ RUN      ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep
 51: [       OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms)
 51: [ RUN      ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta
-51: [       OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (5 ms)
+51: [       OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms)
 51: [ RUN      ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch
 51: 
 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]:
@@ -224139,7 +224637,7 @@
 51:   after 100001 steps.
 51: 
 51: 
-51: [       OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (5 ms)
+51: [       OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms)
 51: [ RUN      ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch
 51: 
 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]:
@@ -224159,10 +224657,10 @@
 51: 
 51: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms)
 51: [ RUN      ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep
-51: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (9 ms)
+51: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms)
 51: [ RUN      ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta
 51: [       OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms)
-51: [----------] 34 tests from GetIrTest (84 ms total)
+51: [----------] 34 tests from GetIrTest (36 ms total)
 51: 
 51: [----------] 6 tests from SolvateTest
 51: [ RUN      ] SolvateTest.cs_box_Works
@@ -224204,7 +224702,7 @@
 51: Density                :     1056.36 (g/l)
 51: Number of solvent molecules:     47   
 51: 
-51: [       OK ] SolvateTest.cs_box_Works (4 ms)
+51: [       OK ] SolvateTest.cs_box_Works (2 ms)
 51: [ RUN      ] SolvateTest.cs_cp_Works
 51: Reading solute configuration
 51: Reading solvent configuration
@@ -224246,7 +224744,7 @@
 51: Density                :     974.777 (g/l)
 51: Number of solvent molecules:    886   
 51: 
-51: [       OK ] SolvateTest.cs_cp_Works (23 ms)
+51: [       OK ] SolvateTest.cs_cp_Works (11 ms)
 51: [ RUN      ] SolvateTest.cs_cp_p_Works
 51: Reading solute configuration
 51: Reading solvent configuration
@@ -224290,7 +224788,7 @@
 51: 
 51: Processing topology
 51: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top)
-51: [       OK ] SolvateTest.cs_cp_p_Works (24 ms)
+51: [       OK ] SolvateTest.cs_cp_p_Works (11 ms)
 51: [ RUN      ] SolvateTest.shell_Works
 51: Reading solute configuration
 51: Reading solvent configuration
@@ -224333,7 +224831,7 @@
 51: Density                :       279.3 (g/l)
 51: Number of solvent molecules:    252   
 51: 
-51: [       OK ] SolvateTest.shell_Works (15 ms)
+51: [       OK ] SolvateTest.shell_Works (6 ms)
 51: [ RUN      ] SolvateTest.update_Topology_Works
 51: Reading solute configuration
 51: Reading solvent configuration
@@ -224379,7 +224877,7 @@
 51: Processing topology
 51: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top)
 51: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top)
-51: [       OK ] SolvateTest.update_Topology_Works (89 ms)
+51: [       OK ] SolvateTest.update_Topology_Works (43 ms)
 51: [ RUN      ] SolvateTest.cs_pdb_big_box_Works
 51: Reading solvent configuration
 51: 
@@ -224419,8 +224917,8 @@
 51: Density                :     826.409 (g/l)
 51: Number of solvent molecules:    221   
 51: 
-51: [       OK ] SolvateTest.cs_pdb_big_box_Works (8 ms)
-51: [----------] 6 tests from SolvateTest (165 ms total)
+51: [       OK ] SolvateTest.cs_pdb_big_box_Works (4 ms)
+51: [----------] 6 tests from SolvateTest (79 ms total)
 51: 
 51: [----------] 1 test from TopDirTests
 51: [ RUN      ] TopDirTests.NamesArrayHasCorrectSize
@@ -224433,7 +224931,7 @@
 51: Read 252 atoms
 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 51: No velocities found
-51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (6 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -224445,7 +224943,7 @@
 51: Read 252 atoms
 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 51: No velocities found
-51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (6 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -224463,7 +224961,7 @@
 51: Read 252 atoms
 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 51: No velocities found
-51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (5 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -224481,7 +224979,7 @@
 51: Read 252 atoms
 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 51: No velocities found
-51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (5 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0
 51: 
 51: Select a group for output:
@@ -224501,7 +224999,7 @@
 51: Read 252 atoms
 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 51: No velocities found
-51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (5 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2
 51: 
 51: Select a group for output:
@@ -224531,7 +225029,7 @@
 51: Read 252 atoms
 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 51: No velocities found
-51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (5 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (0 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5
 51: 
 51: Select a group for output:
@@ -224571,7 +225069,7 @@
 51: Read 252 atoms
 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons
 51: No velocities found
-51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (5 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (0 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenter/0
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -224584,7 +225082,7 @@
 51:     box volume  : 338.10               (nm^3)
 51:     shift       :  0.212  1.187  3.527 (nm)
 51: new center      :  4.028  2.819  3.723 (nm)
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenter/1
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -224597,7 +225095,7 @@
 51:     box volume  : 338.10               (nm^3)
 51:     shift       :  0.212  1.187  3.527 (nm)
 51: new center      :  4.028  2.819  3.723 (nm)
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (5 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenter/2
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -224636,7 +225134,7 @@
 51:     box volume  : 338.10               (nm^3)
 51:     shift       :  0.212  1.187  3.527 (nm)
 51: new center      :  4.028  2.819  3.723 (nm)
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (5 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenter/5
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -224675,7 +225173,7 @@
 51:     box volume  : 338.10               (nm^3)
 51:     shift       :  0.212  1.187  3.527 (nm)
 51: new center      :  4.028  2.819  3.723 (nm)
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (5 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenter/8
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -224708,7 +225206,7 @@
 51: WARNING: No boxtype specified - distance condition applied in each dimension.
 51: If the molecule rotates the actual distance will be smaller. You might want
 51: to use a cubic box instead, or why not try a dodecahedron today?
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (6 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -224748,7 +225246,7 @@
 51: WARNING: No boxtype specified - distance condition applied in each dimension.
 51: If the molecule rotates the actual distance will be smaller. You might want
 51: to use a cubic box instead, or why not try a dodecahedron today?
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (6 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -224788,7 +225286,7 @@
 51: WARNING: No boxtype specified - distance condition applied in each dimension.
 51: If the molecule rotates the actual distance will be smaller. You might want
 51: to use a cubic box instead, or why not try a dodecahedron today?
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (1 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (0 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -224808,7 +225306,7 @@
 51: WARNING: No boxtype specified - distance condition applied in each dimension.
 51: If the molecule rotates the actual distance will be smaller. You might want
 51: to use a cubic box instead, or why not try a dodecahedron today?
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (5 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -224868,7 +225366,7 @@
 51: WARNING: No boxtype specified - distance condition applied in each dimension.
 51: If the molecule rotates the actual distance will be smaller. You might want
 51: to use a cubic box instead, or why not try a dodecahedron today?
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (5 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -224906,7 +225404,7 @@
 51: WARNING: No boxtype specified - distance condition applied in each dimension.
 51: If the molecule rotates the actual distance will be smaller. You might want
 51: to use a cubic box instead, or why not try a dodecahedron today?
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (6 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -224944,7 +225442,7 @@
 51: WARNING: No boxtype specified - distance condition applied in each dimension.
 51: If the molecule rotates the actual distance will be smaller. You might want
 51: to use a cubic box instead, or why not try a dodecahedron today?
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (5 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -225001,7 +225499,7 @@
 51: WARNING: No boxtype specified - distance condition applied in each dimension.
 51: If the molecule rotates the actual distance will be smaller. You might want
 51: to use a cubic box instead, or why not try a dodecahedron today?
-51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (5 ms)
+51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms)
 51: [ RUN      ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7
 51: Note that major changes are planned in future for editconf, to improve usability and utility.
 51: Read 252 atoms
@@ -225040,7 +225538,7 @@
 51: If the molecule rotates the actual distance will be smaller. You might want
 51: to use a cubic box instead, or why not try a dodecahedron today?
 51: [       OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms)
-51: [----------] 45 tests from SinglePeptideFragments/EditconfTest (136 ms total)
+51: [----------] 45 tests from SinglePeptideFragments/EditconfTest (61 ms total)
 51: 
 51: [----------] 16 tests from CorrectVelocity/MaxwellTest
 51: [ RUN      ] CorrectVelocity/MaxwellTest.CreationWorks/0
@@ -225060,7 +225558,7 @@
 51: [ RUN      ] CorrectVelocity/MaxwellTest.CreationWorks/7
 51: [       OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms)
 51: [ RUN      ] CorrectVelocity/MaxwellTest.CreationWorks/8
-51: [       OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (8 ms)
+51: [       OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms)
 51: [ RUN      ] CorrectVelocity/MaxwellTest.CreationWorks/9
 51: [       OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms)
 51: [ RUN      ] CorrectVelocity/MaxwellTest.CreationWorks/10
@@ -225075,12 +225573,12 @@
 51: [       OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms)
 51: [ RUN      ] CorrectVelocity/MaxwellTest.CreationWorks/15
 51: [       OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms)
-51: [----------] 16 tests from CorrectVelocity/MaxwellTest (16 ms total)
+51: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total)
 51: 
 51: [----------] Global test environment tear-down
-51: [==========] 137 tests from 13 test suites ran. (983 ms total)
+51: [==========] 137 tests from 13 test suites ran. (508 ms total)
 51: [  PASSED  ] 137 tests.
-51/89 Test #51: GmxPreprocessTests ...........................   Passed    1.23 sec
+51/89 Test #51: GmxPreprocessTests ...........................   Passed    0.70 sec
 test 52
       Start 52: Pdb2gmx1Test
 
@@ -225169,7 +225667,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (35 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -225252,7 +225750,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -225331,7 +225829,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (42 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -225412,7 +225910,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -225495,7 +225993,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (109 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -225578,7 +226076,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -225664,7 +226162,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -225746,7 +226244,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -225830,7 +226328,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -225916,7 +226414,7 @@
 52: The Oplsaa force field and the tip3p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -225996,7 +226494,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -226079,7 +226577,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -226158,7 +226656,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -226322,7 +226820,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -226405,7 +226903,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -226491,7 +226989,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -226573,7 +227071,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -226657,7 +227155,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -226743,7 +227241,7 @@
 52: The Oplsaa force field and the tip4p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -226823,7 +227321,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -226906,7 +227404,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -226985,7 +227483,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -227066,7 +227564,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -227149,7 +227647,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -227232,7 +227730,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -227318,7 +227816,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -227400,7 +227898,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -227484,7 +227982,7 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms)
 52: [ RUN      ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b
 52: All occupancies are one
@@ -227570,13 +228068,13 @@
 52: The Oplsaa force field and the tip5p water model are used.
 52: 
 52: 		--------- ETON ESAELP ------------
-52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (116 ms)
-52: [----------] 30 tests from Oplsaa/Pdb2gmxTest (997 ms total)
+52: [       OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms)
+52: [----------] 30 tests from Oplsaa/Pdb2gmxTest (769 ms total)
 52: 
 52: [----------] Global test environment tear-down
-52: [==========] 30 tests from 1 test suite ran. (997 ms total)
+52: [==========] 30 tests from 1 test suite ran. (769 ms total)
 52: [  PASSED  ] 30 tests.
-52/89 Test #52: Pdb2gmx1Test .................................   Passed    1.39 sec
+52/89 Test #52: Pdb2gmx1Test .................................   Passed    0.94 sec
 test 53
       Start 53: Pdb2gmx2Test
 
@@ -227801,7 +228299,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (53 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (51 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -228020,7 +228518,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (66 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -228235,7 +228733,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (64 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -228452,7 +228950,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -228671,7 +229169,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (115 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -228890,7 +229388,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (65 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -229112,7 +229610,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (58 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -229330,7 +229828,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (65 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -229550,7 +230048,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (56 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -229772,7 +230270,7 @@
 53: The Gromos43a1 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (113 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -229988,7 +230486,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (56 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -230207,7 +230705,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (65 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -230422,7 +230920,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (56 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -230639,7 +231137,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (55 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -230858,7 +231356,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (111 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -231077,7 +231575,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (60 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -231299,7 +231797,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (66 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -231517,7 +232015,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (57 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -231737,7 +232235,7 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 ms)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
 53: [ RUN      ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b
 53: All occupancies are one
@@ -231959,8 +232457,8 @@
 53: The Gromos43a1 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (113 ms)
-53: [----------] 20 tests from G43a1/Pdb2gmxTest (1421 ms total)
+53: [       OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
+53: [----------] 20 tests from G43a1/Pdb2gmxTest (521 ms total)
 53: 
 53: [----------] 20 tests from G53a6/Pdb2gmxTest
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
@@ -232188,7 +232686,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (66 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -232417,7 +232915,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (68 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -232642,7 +233140,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (58 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -232869,7 +233367,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (64 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -233098,7 +233596,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (106 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -233327,7 +233825,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (67 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -233559,7 +234057,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (69 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -233787,7 +234285,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (43 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -234017,7 +234515,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (47 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -234249,7 +234747,7 @@
 53: The Gromos53a6 force field and the spc water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (93 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -234475,7 +234973,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (42 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -234704,7 +235202,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (48 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -234929,7 +235427,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (47 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -235156,7 +235654,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (45 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -235385,7 +235883,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -235614,7 +236112,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -235846,7 +236344,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -236074,7 +236572,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -236304,7 +236802,7 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
 53: [ RUN      ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b
 53: All occupancies are one
@@ -236536,13 +237034,13 @@
 53: The Gromos53a6 force field and the spce water model are used.
 53: 
 53: 		--------- ETON ESAELP ------------
-53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms)
-53: [----------] 20 tests from G53a6/Pdb2gmxTest (1077 ms total)
+53: [       OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms)
+53: [----------] 20 tests from G53a6/Pdb2gmxTest (506 ms total)
 53: 
 53: [----------] Global test environment tear-down
-53: [==========] 40 tests from 2 test suites ran. (2498 ms total)
+53: [==========] 40 tests from 2 test suites ran. (1028 ms total)
 53: [  PASSED  ] 40 tests.
-53/89 Test #53: Pdb2gmx2Test .................................   Passed    2.98 sec
+53/89 Test #53: Pdb2gmx2Test .................................   Passed    1.21 sec
 test 54
       Start 54: Pdb2gmx3Test
 
@@ -236642,7 +237140,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -236736,7 +237234,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (57 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -236826,7 +237324,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (48 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -236918,7 +237416,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (38 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -237012,7 +237510,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (120 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -237106,7 +237604,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (44 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -237203,7 +237701,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -237296,7 +237794,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -237391,7 +237889,7 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms)
 54: [ RUN      ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b
@@ -237488,8 +237986,8 @@
 54: The Amber99sb-ildn force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (65 ms)
-54: [----------] 10 tests from Amber/Pdb2gmxTest (497 ms total)
+54: [       OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms)
+54: [----------] 10 tests from Amber/Pdb2gmxTest (329 ms total)
 54: 
 54: [----------] 1 test from AmberTip4p/Pdb2gmxTest
 54: [ RUN      ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full
@@ -237567,8 +238065,8 @@
 54: The Amber99sb-ildn force field and the tip4p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (14 ms)
-54: [----------] 1 test from AmberTip4p/Pdb2gmxTest (14 ms total)
+54: [       OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (10 ms)
+54: [----------] 1 test from AmberTip4p/Pdb2gmxTest (10 ms total)
 54: 
 54: [----------] 12 tests from Charmm/Pdb2gmxTest
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file
@@ -237668,7 +238166,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -237769,7 +238267,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -237866,7 +238364,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -237965,7 +238463,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -238066,7 +238564,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -238153,7 +238651,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (14 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -238254,7 +238752,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -238358,7 +238856,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -238458,7 +238956,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -238560,7 +239058,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -238664,7 +239162,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (63 ms)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms)
 54: [ RUN      ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -238754,8 +239252,8 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms)
-54: [----------] 12 tests from Charmm/Pdb2gmxTest (354 ms total)
+54: [       OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms)
+54: [----------] 12 tests from Charmm/Pdb2gmxTest (294 ms total)
 54: 
 54: [----------] 8 tests from ChainSep/Pdb2gmxTest
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file
@@ -238869,7 +239367,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (26 ms)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (20 ms)
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -239063,7 +239561,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (24 ms)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (17 ms)
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -239175,7 +239673,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms)
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -239369,7 +239867,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms)
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -239487,7 +239985,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (24 ms)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms)
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -239725,7 +240223,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (21 ms)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms)
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -239831,7 +240329,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms)
 54: [ RUN      ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -239982,8 +240480,8 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms)
-54: [----------] 8 tests from ChainSep/Pdb2gmxTest (182 ms total)
+54: [       OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms)
+54: [----------] 8 tests from ChainSep/Pdb2gmxTest (152 ms total)
 54: 
 54: [----------] 4 tests from ChainChanges/Pdb2gmxTest
 54: [ RUN      ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file
@@ -240127,7 +240625,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (19 ms)
+54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (12 ms)
 54: [ RUN      ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -240269,7 +240767,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (19 ms)
+54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms)
 54: [ RUN      ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -240411,7 +240909,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (19 ms)
+54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms)
 54: [ RUN      ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -240553,8 +241051,8 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (18 ms)
-54: [----------] 4 tests from ChainChanges/Pdb2gmxTest (77 ms total)
+54: [       OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms)
+54: [----------] 4 tests from ChainChanges/Pdb2gmxTest (50 ms total)
 54: 
 54: [----------] 4 tests from Cyclic/Pdb2gmxTest
 54: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file
@@ -240811,7 +241309,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (354 ms)
+54: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (165 ms)
 54: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -240898,7 +241396,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (65 ms)
+54: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (46 ms)
 54: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -241078,7 +241576,7 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (370 ms)
+54: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (262 ms)
 54: [ RUN      ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b
 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b
@@ -241165,13 +241663,13 @@
 54: The Charmm27 force field and the tip3p water model are used.
 54: 
 54: 		--------- ETON ESAELP ------------
-54: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (93 ms)
-54: [----------] 4 tests from Cyclic/Pdb2gmxTest (892 ms total)
+54: [       OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (46 ms)
+54: [----------] 4 tests from Cyclic/Pdb2gmxTest (520 ms total)
 54: 
 54: [----------] Global test environment tear-down
-54: [==========] 39 tests from 6 test suites ran. (2019 ms total)
+54: [==========] 39 tests from 6 test suites ran. (1358 ms total)
 54: [  PASSED  ] 39 tests.
-54/89 Test #54: Pdb2gmx3Test .................................   Passed    2.29 sec
+54/89 Test #54: Pdb2gmx3Test .................................   Passed    1.54 sec
 test 55
       Start 55: CorrelationsTest
 
@@ -241182,26 +241680,26 @@
 55: [----------] Global test environment set-up.
 55: [----------] 10 tests from AutocorrTest
 55: [ RUN      ] AutocorrTest.EacNormal
-55: [       OK ] AutocorrTest.EacNormal (55 ms)
+55: [       OK ] AutocorrTest.EacNormal (12 ms)
 55: [ RUN      ] AutocorrTest.EacNoNormalize
-55: [       OK ] AutocorrTest.EacNoNormalize (39 ms)
+55: [       OK ] AutocorrTest.EacNoNormalize (8 ms)
 55: [ RUN      ] AutocorrTest.EacCos
-55: [       OK ] AutocorrTest.EacCos (56 ms)
+55: [       OK ] AutocorrTest.EacCos (16 ms)
 55: [ RUN      ] AutocorrTest.EacVector
-55: [       OK ] AutocorrTest.EacVector (73 ms)
+55: [       OK ] AutocorrTest.EacVector (24 ms)
 55: [ RUN      ] AutocorrTest.EacRcross
-55: [       OK ] AutocorrTest.EacRcross (0 ms)
+55: [       OK ] AutocorrTest.EacRcross (1 ms)
 55: [ RUN      ] AutocorrTest.EacP0
-55: [       OK ] AutocorrTest.EacP0 (37 ms)
+55: [       OK ] AutocorrTest.EacP0 (24 ms)
 55: [ RUN      ] AutocorrTest.EacP1
-55: [       OK ] AutocorrTest.EacP1 (36 ms)
+55: [       OK ] AutocorrTest.EacP1 (23 ms)
 55: [ RUN      ] AutocorrTest.EacP2
-55: [       OK ] AutocorrTest.EacP2 (74 ms)
+55: [       OK ] AutocorrTest.EacP2 (47 ms)
 55: [ RUN      ] AutocorrTest.EacP3
-55: [       OK ] AutocorrTest.EacP3 (1 ms)
+55: [       OK ] AutocorrTest.EacP3 (5 ms)
 55: [ RUN      ] AutocorrTest.EacP4
-55: [       OK ] AutocorrTest.EacP4 (32 ms)
-55: [----------] 10 tests from AutocorrTest (409 ms total)
+55: [       OK ] AutocorrTest.EacP4 (25 ms)
+55: [----------] 10 tests from AutocorrTest (192 ms total)
 55: 
 55: [----------] 10 tests from ExpfitTest
 55: [ RUN      ] ExpfitTest.EffnEXP1
@@ -241209,22 +241707,22 @@
 55: [ RUN      ] ExpfitTest.EffnEXP2
 55: [       OK ] ExpfitTest.EffnEXP2 (0 ms)
 55: [ RUN      ] ExpfitTest.EffnEXPEXP
-55: [       OK ] ExpfitTest.EffnEXPEXP (0 ms)
+55: [       OK ] ExpfitTest.EffnEXPEXP (1 ms)
 55: [ RUN      ] ExpfitTest.EffnEXP5
-55: [       OK ] ExpfitTest.EffnEXP5 (1 ms)
+55: [       OK ] ExpfitTest.EffnEXP5 (5 ms)
 55: [ RUN      ] ExpfitTest.EffnEXP7
-55: [       OK ] ExpfitTest.EffnEXP7 (2 ms)
+55: [       OK ] ExpfitTest.EffnEXP7 (3 ms)
 55: [ RUN      ] ExpfitTest.EffnEXP9
-55: [       OK ] ExpfitTest.EffnEXP9 (7 ms)
+55: [       OK ] ExpfitTest.EffnEXP9 (18 ms)
 55: [ RUN      ] ExpfitTest.EffnERF
-55: [       OK ] ExpfitTest.EffnERF (1 ms)
+55: [       OK ] ExpfitTest.EffnERF (3 ms)
 55: [ RUN      ] ExpfitTest.EffnERREST
-55: [       OK ] ExpfitTest.EffnERREST (1 ms)
+55: [       OK ] ExpfitTest.EffnERREST (3 ms)
 55: [ RUN      ] ExpfitTest.EffnVAC
-55: [       OK ] ExpfitTest.EffnVAC (3 ms)
+55: [       OK ] ExpfitTest.EffnVAC (7 ms)
 55: [ RUN      ] ExpfitTest.EffnPRES
-55: [       OK ] ExpfitTest.EffnPRES (6 ms)
-55: [----------] 10 tests from ExpfitTest (25 ms total)
+55: [       OK ] ExpfitTest.EffnPRES (13 ms)
+55: [----------] 10 tests from ExpfitTest (59 ms total)
 55: 
 55: [----------] 1 test from ManyAutocorrelationTest
 55: [ RUN      ] ManyAutocorrelationTest.Empty
@@ -241232,9 +241730,9 @@
 55: [----------] 1 test from ManyAutocorrelationTest (0 ms total)
 55: 
 55: [----------] Global test environment tear-down
-55: [==========] 21 tests from 3 test suites ran. (437 ms total)
+55: [==========] 21 tests from 3 test suites ran. (259 ms total)
 55: [  PASSED  ] 21 tests.
-55/89 Test #55: CorrelationsTest .............................   Passed    0.79 sec
+55/89 Test #55: CorrelationsTest .............................   Passed    0.44 sec
 test 56
       Start 56: AnalysisDataUnitTests
 
@@ -241269,7 +241767,7 @@
 56: [       OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms)
 56: [ RUN      ] AnalysisDataCommonTest/0.LimitedStorageWorks
 56: [       OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms)
-56: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total)
+56: [----------] 8 tests from AnalysisDataCommonTest/0 (3 ms total)
 56: 
 56: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData
 56: [ RUN      ] AnalysisDataCommonTest/1.CallsModuleCorrectly
@@ -241288,7 +241786,7 @@
 56: [       OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms)
 56: [ RUN      ] AnalysisDataCommonTest/1.LimitedStorageWorks
 56: [       OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms)
-56: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total)
+56: [----------] 8 tests from AnalysisDataCommonTest/1 (3 ms total)
 56: 
 56: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData
 56: [ RUN      ] AnalysisDataCommonTest/2.CallsModuleCorrectly
@@ -241307,7 +241805,7 @@
 56: [       OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms)
 56: [ RUN      ] AnalysisDataCommonTest/2.LimitedStorageWorks
 56: [       OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms)
-56: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total)
+56: [----------] 8 tests from AnalysisDataCommonTest/2 (3 ms total)
 56: 
 56: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData
 56: [ RUN      ] AnalysisDataCommonTest/3.CallsModuleCorrectly
@@ -241326,7 +241824,7 @@
 56: [       OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms)
 56: [ RUN      ] AnalysisDataCommonTest/3.LimitedStorageWorks
 56: [       OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms)
-56: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total)
+56: [----------] 8 tests from AnalysisDataCommonTest/3 (3 ms total)
 56: 
 56: [----------] 4 tests from AnalysisArrayDataTest
 56: [ RUN      ] AnalysisArrayDataTest.CallsModuleCorrectly
@@ -241347,19 +241845,19 @@
 56: [ RUN      ] AverageModuleTest.HandlesMultipleDataSets
 56: [       OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms)
 56: [ RUN      ] AverageModuleTest.HandlesDataSetAveraging
-56: [       OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms)
+56: [       OK ] AverageModuleTest.HandlesDataSetAveraging (1 ms)
 56: [ RUN      ] AverageModuleTest.CanCustomizeXAxis
 56: [       OK ] AverageModuleTest.CanCustomizeXAxis (0 ms)
 56: [ RUN      ] AverageModuleTest.CanCustomizeNonUniformXAxis
-56: [       OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (8 ms)
-56: [----------] 6 tests from AverageModuleTest (10 ms total)
+56: [       OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms)
+56: [----------] 6 tests from AverageModuleTest (4 ms total)
 56: 
 56: [----------] 2 tests from FrameAverageModuleTest
 56: [ RUN      ] FrameAverageModuleTest.BasicTest
 56: [       OK ] FrameAverageModuleTest.BasicTest (0 ms)
 56: [ RUN      ] FrameAverageModuleTest.HandlesMultipleDataSets
 56: [       OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms)
-56: [----------] 2 tests from FrameAverageModuleTest (0 ms total)
+56: [----------] 2 tests from FrameAverageModuleTest (1 ms total)
 56: 
 56: [----------] 7 tests from AnalysisHistogramSettingsTest
 56: [ RUN      ] AnalysisHistogramSettingsTest.InitializesFromBins
@@ -241382,8 +241880,8 @@
 56: [ RUN      ] SimpleHistogramModuleTest.ComputesCorrectly
 56: [       OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms)
 56: [ RUN      ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll
-56: [       OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms)
-56: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total)
+56: [       OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms)
+56: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total)
 56: 
 56: [----------] 3 tests from WeightedHistogramModuleTest
 56: [ RUN      ] WeightedHistogramModuleTest.ComputesCorrectly
@@ -241391,8 +241889,8 @@
 56: [ RUN      ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll
 56: [       OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms)
 56: [ RUN      ] WeightedHistogramModuleTest.HandlesMultipleDataSets
-56: [       OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms)
-56: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total)
+56: [       OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms)
+56: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total)
 56: 
 56: [----------] 3 tests from BinAverageModuleTest
 56: [ RUN      ] BinAverageModuleTest.ComputesCorrectly
@@ -241401,7 +241899,7 @@
 56: [       OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms)
 56: [ RUN      ] BinAverageModuleTest.HandlesMultipleDataSets
 56: [       OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms)
-56: [----------] 3 tests from BinAverageModuleTest (1 ms total)
+56: [----------] 3 tests from BinAverageModuleTest (2 ms total)
 56: 
 56: [----------] 4 tests from AbstractAverageHistogramTest
 56: [ RUN      ] AbstractAverageHistogramTest.ClonesCorrectly
@@ -241412,7 +241910,7 @@
 56: [       OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms)
 56: [ RUN      ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins
 56: [       OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms)
-56: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total)
+56: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total)
 56: 
 56: [----------] 3 tests from LifetimeModuleTest
 56: [ RUN      ] LifetimeModuleTest.BasicTest
@@ -241421,12 +241919,12 @@
 56: [       OK ] LifetimeModuleTest.CumulativeTest (0 ms)
 56: [ RUN      ] LifetimeModuleTest.HandlesMultipleDataSets
 56: [       OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms)
-56: [----------] 3 tests from LifetimeModuleTest (0 ms total)
+56: [----------] 3 tests from LifetimeModuleTest (1 ms total)
 56: 
 56: [----------] Global test environment tear-down
-56: [==========] 69 tests from 14 test suites ran. (22 ms total)
+56: [==========] 69 tests from 14 test suites ran. (33 ms total)
 56: [  PASSED  ] 69 tests.
-56/89 Test #56: AnalysisDataUnitTests ........................   Passed    0.32 sec
+56/89 Test #56: AnalysisDataUnitTests ........................   Passed    0.22 sec
 test 57
       Start 57: CoordinateIOTests
 
@@ -241447,8 +241945,8 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] OutputSelectorDeathTest.RejectsBadSelection (1 ms)
-57: [----------] 1 test from OutputSelectorDeathTest (1 ms total)
+57: [       OK ] OutputSelectorDeathTest.RejectsBadSelection (3 ms)
+57: [----------] 1 test from OutputSelectorDeathTest (3 ms total)
 57: 
 57: [----------] 5 tests from TrajectoryFrameWriterTest
 57: [ RUN      ] TrajectoryFrameWriterTest.RejectsWrongFiletype
@@ -241462,7 +241960,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms)
+57: [       OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (3 ms)
 57: [ RUN      ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241474,7 +241972,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms)
+57: [       OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (2 ms)
 57: [ RUN      ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241486,7 +241984,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms)
+57: [       OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (2 ms)
 57: [ RUN      ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241508,10 +242006,10 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (1 ms)
+57: [       OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (4 ms)
 57: [ RUN      ] TrajectoryFrameWriterTest.TNGOutputWorks
 57: [       OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms)
-57: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total)
+57: [----------] 5 tests from TrajectoryFrameWriterTest (12 ms total)
 57: 
 57: [----------] 5 tests from OutputAdapterContainer
 57: [ RUN      ] OutputAdapterContainer.MakeEmpty
@@ -241560,7 +242058,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] SetAtomsTest.RemovesExistingAtoms (5 ms)
+57: [       OK ] SetAtomsTest.RemovesExistingAtoms (1 ms)
 57: [ RUN      ] SetAtomsTest.AddsNewAtoms
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241572,7 +242070,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] SetAtomsTest.AddsNewAtoms (0 ms)
+57: [       OK ] SetAtomsTest.AddsNewAtoms (2 ms)
 57: [ RUN      ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241584,7 +242082,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (0 ms)
+57: [       OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms)
 57: [ RUN      ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241596,7 +242094,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (0 ms)
+57: [       OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms)
 57: [ RUN      ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241608,8 +242106,8 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (8 ms)
-57: [----------] 5 tests from SetAtomsTest (17 ms total)
+57: [       OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms)
+57: [----------] 5 tests from SetAtomsTest (10 ms total)
 57: 
 57: [----------] 2 tests from SetBothTimeTest
 57: [ RUN      ] SetBothTimeTest.StartTimeZeroWorks
@@ -241642,7 +242140,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (0 ms)
+57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (2 ms)
 57: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241654,7 +242152,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (0 ms)
+57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms)
 57: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241666,7 +242164,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (0 ms)
+57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (2 ms)
 57: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241678,7 +242176,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (3 ms)
+57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms)
 57: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241690,7 +242188,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (0 ms)
+57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms)
 57: [ RUN      ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241702,8 +242200,8 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms)
-57: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (8 ms total)
+57: [       OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms)
+57: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (10 ms total)
 57: 
 57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles
 57: [ RUN      ] ModuleSupported/SetAtomsSupportedFiles.Works/0
@@ -241717,7 +242215,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (0 ms)
+57: [       OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms)
 57: [ RUN      ] ModuleSupported/SetAtomsSupportedFiles.Works/1
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241729,7 +242227,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (0 ms)
+57: [       OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms)
 57: [ RUN      ] ModuleSupported/SetAtomsSupportedFiles.Works/2
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241741,8 +242239,8 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms)
-57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (2 ms total)
+57: [       OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms)
+57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (4 ms total)
 57: 
 57: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles
 57: [ RUN      ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0
@@ -241775,7 +242273,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (10 ms)
+57: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (3 ms)
 57: [ RUN      ] ModuleSupported/AnyOutputSupportedFiles.Works/1
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241797,7 +242295,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (1 ms)
+57: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms)
 57: [ RUN      ] ModuleSupported/AnyOutputSupportedFiles.Works/2
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241819,7 +242317,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (10 ms)
+57: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms)
 57: [ RUN      ] ModuleSupported/AnyOutputSupportedFiles.Works/3
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241841,8 +242339,8 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (1 ms)
-57: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (24 ms total)
+57: [       OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms)
+57: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (12 ms total)
 57: 
 57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles
 57: [ RUN      ] ModuleSupported/SetVelocitySupportedFiles.Works/0
@@ -241856,7 +242354,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (2 ms)
+57: [       OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms)
 57: [ RUN      ] ModuleSupported/SetVelocitySupportedFiles.Works/1
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241868,7 +242366,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (0 ms)
+57: [       OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms)
 57: [ RUN      ] ModuleSupported/SetVelocitySupportedFiles.Works/2
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241880,7 +242378,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (0 ms)
+57: [       OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms)
 57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total)
 57: 
 57: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles
@@ -241904,7 +242402,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (0 ms)
+57: [       OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms)
 57: [ RUN      ] ModuleSupported/SetForceSupportedFiles.Works/1
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241916,8 +242414,8 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (0 ms)
-57: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (1 ms total)
+57: [       OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms)
+57: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total)
 57: 
 57: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles
 57: [ RUN      ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0
@@ -241942,7 +242440,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (0 ms)
+57: [       OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms)
 57: [ RUN      ] ModuleSupported/SetPrecisionSupportedFiles.Works/1
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241954,8 +242452,8 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (0 ms)
-57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (1 ms total)
+57: [       OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms)
+57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total)
 57: 
 57: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles
 57: [ RUN      ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0
@@ -241980,7 +242478,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/NoOptionalOutput.Works/0 (4 ms)
+57: [       OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms)
 57: [ RUN      ] ModuleSupported/NoOptionalOutput.Works/1
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -241992,7 +242490,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/NoOptionalOutput.Works/1 (0 ms)
+57: [       OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms)
 57: [ RUN      ] ModuleSupported/NoOptionalOutput.Works/2
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -242004,7 +242502,7 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/NoOptionalOutput.Works/2 (0 ms)
+57: [       OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms)
 57: [ RUN      ] ModuleSupported/NoOptionalOutput.Works/3
 57: 
 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -242016,13 +242514,13 @@
 57:          be removed in a future GROMACS version. Please, consider
 57:          using another file format for your input.
 57: 
-57: [       OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms)
-57: [----------] 4 tests from ModuleSupported/NoOptionalOutput (6 ms total)
+57: [       OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms)
+57: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total)
 57: 
 57: [----------] Global test environment tear-down
-57: [==========] 67 tests from 20 test suites ran. (73 ms total)
+57: [==========] 67 tests from 20 test suites ran. (69 ms total)
 57: [  PASSED  ] 67 tests.
-57/89 Test #57: CoordinateIOTests ............................   Passed    0.39 sec
+57/89 Test #57: CoordinateIOTests ............................   Passed    0.26 sec
 test 58
       Start 58: TrajectoryAnalysisUnitTests
 
@@ -242044,7 +242542,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesSimpleAngles (1 ms)
+58: [       OK ] AngleModuleTest.ComputesSimpleAngles (4 ms)
 58: [ RUN      ] AngleModuleTest.ComputesDihedrals
 58: Analyzed topology coordinates
 58: 
@@ -242057,7 +242555,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesDihedrals (1 ms)
+58: [       OK ] AngleModuleTest.ComputesDihedrals (2 ms)
 58: [ RUN      ] AngleModuleTest.ComputesVectorPairAngles
 58: Analyzed topology coordinates
 58: 
@@ -242070,7 +242568,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms)
+58: [       OK ] AngleModuleTest.ComputesVectorPairAngles (3 ms)
 58: [ RUN      ] AngleModuleTest.ComputesVectorPlanePairAngles
 58: Analyzed topology coordinates
 58: 
@@ -242083,7 +242581,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms)
+58: [       OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms)
 58: [ RUN      ] AngleModuleTest.ComputesPlaneZAxisAngles
 58: Analyzed topology coordinates
 58: 
@@ -242096,7 +242594,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesPlaneZAxisAngles (9 ms)
+58: [       OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms)
 58: [ RUN      ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles
 58: Analyzed topology coordinates
 58: 
@@ -242109,7 +242607,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms)
+58: [       OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (2 ms)
 58: [ RUN      ] AngleModuleTest.ComputesVectorTimeZeroAngles
 58: Reading frames from gro file 'Test system for different angles', 33 atoms.
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
@@ -242124,7 +242622,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms)
+58: [       OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (3 ms)
 58: [ RUN      ] AngleModuleTest.ComputesMultipleAngles
 58: Analyzed topology coordinates
 58: 
@@ -242137,7 +242635,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.ComputesMultipleAngles (9 ms)
+58: [       OK ] AngleModuleTest.ComputesMultipleAngles (2 ms)
 58: [ RUN      ] AngleModuleTest.HandlesDynamicSelections
 58: Analyzed topology coordinates
 58: 
@@ -242163,7 +242661,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms)
+58: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (2 ms)
 58: [ RUN      ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles
 58: Analyzed topology coordinates
 58: 
@@ -242176,8 +242674,8 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (3 ms)
-58: [----------] 11 tests from AngleModuleTest (32 ms total)
+58: [       OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms)
+58: [----------] 11 tests from AngleModuleTest (29 ms total)
 58: 
 58: [----------] 5 tests from ClustsizeTest
 58: [ RUN      ] ClustsizeTest.NoMolDefaultCutoff
@@ -242188,7 +242686,7 @@
 58: Total number of atoms in clusters =  24
 58: cmid: 2, cmax: 4, max_size: 6
 58:  16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6
-58:  16% 33% 50% 66% 83%100%[       OK ] ClustsizeTest.NoMolDefaultCutoff (9 ms)
+58:  16% 33% 50% 66% 83%100%[       OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms)
 58: [ RUN      ] ClustsizeTest.NoMolShortCutoff
 58: Reading frames from pdb file
Reading frame       0 time    0.000   Group     0 (            SOL) has    24 elements
 58: There is one group in the index
@@ -242197,7 +242695,7 @@
 58: Total number of atoms in clusters =  24
 58: cmid: 1, cmax: 6, max_size: 6
 58:  16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6
-58:  16% 33% 50% 66% 83%100%[       OK ] ClustsizeTest.NoMolShortCutoff (0 ms)
+58:  16% 33% 50% 66% 83%100%[       OK ] ClustsizeTest.NoMolShortCutoff (1 ms)
 58: [ RUN      ] ClustsizeTest.MolDefaultCutoff
 58: Reading frames from pdb file
Reading frame       0 time    0.000   Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
@@ -242215,7 +242713,7 @@
 58: Total number of atoms in clusters =  8
 58: cmid: 1, cmax: 6, max_size: 2
 58:  50%100%cmid: 2, cmax: 6, max_size: 2
-58:  50%100%[       OK ] ClustsizeTest.MolShortCutoff (0 ms)
+58:  50%100%[       OK ] ClustsizeTest.MolShortCutoff (1 ms)
 58: [ RUN      ] ClustsizeTest.MolCSize
 58: Reading frames from pdb file
Reading frame       0 time    0.000   Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
@@ -242224,8 +242722,8 @@
 58: Total number of atoms in clusters =  8
 58: cmid: 2, cmax: 4, max_size: 2
 58:  50%100%cmid: 2, cmax: 6, max_size: 2
-58:  50%100%[       OK ] ClustsizeTest.MolCSize (3 ms)
-58: [----------] 5 tests from ClustsizeTest (15 ms total)
+58:  50%100%[       OK ] ClustsizeTest.MolCSize (1 ms)
+58: [----------] 5 tests from ClustsizeTest (8 ms total)
 58: 
 58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest
 58: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp
@@ -242244,7 +242742,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (0 ms)
+58: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms)
 58: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset
 58: Reading frames from gro file 'Test system', 8 atoms.
 58: 
Reading frame       0 time    0.000   
@@ -242260,7 +242758,7 @@
 58: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms)
 58: [ RUN      ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory
 58: [       OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms)
-58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total)
+58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total)
 58: 
 58: [----------] 4 tests from ConvertTrjModuleTest
 58: [ RUN      ] ConvertTrjModuleTest.WritesNormalOutput
@@ -242268,28 +242766,28 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 58: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 58: Analyzed 1 frames, last time 0.000
-58: [       OK ] ConvertTrjModuleTest.WritesNormalOutput (7 ms)
+58: [       OK ] ConvertTrjModuleTest.WritesNormalOutput (8 ms)
 58: [ RUN      ] ConvertTrjModuleTest.WritesAtomSubset
 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 58: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 58: Analyzed 1 frames, last time 0.000
-58: [       OK ] ConvertTrjModuleTest.WritesAtomSubset (5 ms)
+58: [       OK ] ConvertTrjModuleTest.WritesAtomSubset (6 ms)
 58: [ RUN      ] ConvertTrjModuleTest.WorksWithAtomAdding
 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 24 atoms
 58: 
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
 58: Analyzed 2 frames, last time 0.000
-58: [       OK ] ConvertTrjModuleTest.WorksWithAtomAdding (0 ms)
+58: [       OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms)
 58: [ RUN      ] ConvertTrjModuleTest.WorksWithAtomsAndSelection
 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision)
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 24 atoms
 58: 
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
 58: Analyzed 2 frames, last time 0.000
-58: [       OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (2 ms)
-58: [----------] 4 tests from ConvertTrjModuleTest (16 ms total)
+58: [       OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms)
+58: [----------] 4 tests from ConvertTrjModuleTest (18 ms total)
 58: 
 58: [----------] 6 tests from DistanceModuleTest
 58: [ RUN      ] DistanceModuleTest.ComputesDistances
@@ -242308,7 +242806,7 @@
 58:   Number of samples:  5
 58:   Average distance:   1.43246  nm
 58:   Standard deviation: 0.96700  nm
-58: [       OK ] DistanceModuleTest.ComputesDistances (1 ms)
+58: [       OK ] DistanceModuleTest.ComputesDistances (2 ms)
 58: [ RUN      ] DistanceModuleTest.ComputesMultipleDistances
 58: Analyzed topology coordinates
 58: 
@@ -242329,7 +242827,7 @@
 58:   Number of samples:  4
 58:   Average distance:   1.81066  nm
 58:   Standard deviation: 0.79289  nm
-58: [       OK ] DistanceModuleTest.ComputesMultipleDistances (3 ms)
+58: [       OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms)
 58: [ RUN      ] DistanceModuleTest.HandlesDynamicSelections
 58: Analyzed topology coordinates
 58: 
@@ -242346,7 +242844,7 @@
 58:   Number of samples:  3
 58:   Average distance:   1.72076  nm
 58:   Standard deviation: 1.24839  nm
-58: [       OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms)
+58: [       OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms)
 58: [ RUN      ] DistanceModuleTest.HandlesSelectionFromGroup
 58: Analyzed topology coordinates
 58: 
@@ -242363,7 +242861,7 @@
 58:   Number of samples:  2
 58:   Average distance:   1.00000  nm
 58:   Standard deviation: 0.00000  nm
-58: [       OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms)
+58: [       OK ] DistanceModuleTest.HandlesSelectionFromGroup (4 ms)
 58: [ RUN      ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices
 58: Analyzed topology coordinates
 58: 
@@ -242380,7 +242878,7 @@
 58:   Number of samples:  2
 58:   Average distance:   1.00000  nm
 58:   Standard deviation: 0.00000  nm
-58: [       OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (6 ms)
+58: [       OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (4 ms)
 58: [ RUN      ] DistanceModuleTest.HandlesSelectionFromLargeGroup
 58: Analyzed topology coordinates
 58: 
@@ -242406,7 +242904,7 @@
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.002   
Reading frame       2 time    0.004   
Reading frame       3 time    0.006   
Reading frame       4 time    0.008   
Reading frame       5 time    0.010   
Reading frame       6 time    0.012   
Reading frame       7 time    0.014   
Reading frame       8 time    0.016   
Reading frame       9 time    0.018   
Reading frame      10 time    0.020   
Reading frame      11 time    0.022   
Reading frame      12 time    0.024   
Reading frame      13 time    0.026   
Reading frame      14 time    0.028   
Reading frame      15 time    0.030   
Reading frame      16 time    0.032   
Reading frame      17 time    0.034   
Reading frame      18 time    0.036   
Reading frame      19 time    0.038   
Reading frame      20 time    0.040   
 58: Analyzed 26 frames, last time 0.050
 58: There are 8 clusters containing 26 structures, highest framenr is 25
-58: [       OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms)
+58: [       OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms)
 58: [ RUN      ] ExtractClusterModuleTest.WorksWithAtomSubset
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.002   
Reading frame       2 time    0.004   
Reading frame       3 time    0.006   
Reading frame       4 time    0.008   
Reading frame       5 time    0.010   
Reading frame       6 time    0.012   
Reading frame       7 time    0.014   
Reading frame       8 time    0.016   
Reading frame       9 time    0.018   
Reading frame      10 time    0.020   
Reading frame      11 time    0.022   
Reading frame      12 time    0.024   
Reading frame      13 time    0.026   
Reading frame      14 time    0.028   
Reading frame      15 time    0.030   
Reading frame      16 time    0.032   
Reading frame      17 time    0.034   
Reading frame      18 time    0.036   
Reading frame      19 time    0.038   
Reading frame      20 time    0.040   
 58: Analyzed 26 frames, last time 0.050
@@ -242478,7 +242976,7 @@
 58: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3
 58: Molecular van der Waals volume assuming homogeneity:  0.1256 +/- 0.0000 nm^3
 58: Fractional free volume 0.194 +/- 0.000
-58: [       OK ] FreeVolumeModuleTest.ComputesFreeVolume (46 ms)
+58: [       OK ] FreeVolumeModuleTest.ComputesFreeVolume (44 ms)
 58: [ RUN      ] FreeVolumeModuleTest.ComputesFreeVolumeSelection
 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision)
@@ -242532,8 +243030,8 @@
 58: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3
 58: Molecular van der Waals volume assuming homogeneity:  0.1247 +/- 0.0000 nm^3
 58: Fractional free volume 0.200 +/- 0.000
-58: [       OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (43 ms)
-58: [----------] 2 tests from FreeVolumeModuleTest (89 ms total)
+58: [       OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (41 ms)
+58: [----------] 2 tests from FreeVolumeModuleTest (85 ms total)
 58: 
 58: [----------] 12 tests from MsdModuleTest
 58: [ RUN      ] MsdModuleTest.threeDimensionalDiffusion
@@ -242577,7 +243075,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] MsdModuleTest.oneDimensionalDiffusion (4 ms)
+58: [       OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms)
 58: [ RUN      ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    1.000   
Reading frame       2 time    2.000   
Reading frame       3 time    3.000   
Reading frame       4 time    4.000   
Reading frame       5 time    5.000   
Reading frame       6 time    6.000   
Reading frame       7 time    7.000   
Reading frame       8 time    8.000   
Reading frame       9 time    9.000   
Last frame          9 time    9.000   
 58: Analyzed 10 frames, last time 9.000
@@ -242641,7 +243139,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 58: Analyzed 21 frames, last time 40.000
-58: Setting the LD random seed to 1400887276
+58: Setting the LD random seed to 2147071995
 58: 
 58: Generated 2145 of the 2145 non-bonded parameter combinations
 58: 
@@ -242668,7 +243166,7 @@
 58: Note that mdrun will redetermine rlist based on the actual pair-list setup
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] MsdModuleTest.multipleGroupsWork (18 ms)
+58: [       OK ] MsdModuleTest.multipleGroupsWork (14 ms)
 58: [ RUN      ] MsdModuleTest.trestartLessThanDt
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]:
@@ -242706,7 +243204,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 58: Analyzed 21 frames, last time 40.000
-58: Setting the LD random seed to 637331734
+58: Setting the LD random seed to 2141044130
 58: 
 58: Generated 2145 of the 2145 non-bonded parameter combinations
 58: 
@@ -242733,7 +243231,7 @@
 58: Note that mdrun will redetermine rlist based on the actual pair-list setup
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] MsdModuleTest.trestartLessThanDt (17 ms)
+58: [       OK ] MsdModuleTest.trestartLessThanDt (14 ms)
 58: [ RUN      ] MsdModuleTest.trestartGreaterThanDt
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]:
@@ -242771,7 +243269,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 58: Analyzed 21 frames, last time 40.000
-58: Setting the LD random seed to -9737321
+58: Setting the LD random seed to -811618605
 58: 
 58: Generated 2145 of the 2145 non-bonded parameter combinations
 58: 
@@ -242798,7 +243296,7 @@
 58: Note that mdrun will redetermine rlist based on the actual pair-list setup
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] MsdModuleTest.trestartGreaterThanDt (17 ms)
+58: [       OK ] MsdModuleTest.trestartGreaterThanDt (13 ms)
 58: [ RUN      ] MsdModuleTest.molTest
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]:
@@ -242836,7 +243334,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 58: Analyzed 21 frames, last time 40.000
-58: Setting the LD random seed to 2062530494
+58: Setting the LD random seed to -545687274
 58: 
 58: Generated 2145 of the 2145 non-bonded parameter combinations
 58: 
@@ -242863,7 +243361,7 @@
 58: Note that mdrun will redetermine rlist based on the actual pair-list setup
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] MsdModuleTest.molTest (16 ms)
+58: [       OK ] MsdModuleTest.molTest (13 ms)
 58: [ RUN      ] MsdModuleTest.beginFit
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]:
@@ -242901,7 +243399,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 58: Analyzed 21 frames, last time 40.000
-58: Setting the LD random seed to -136353830
+58: Setting the LD random seed to 1271791229
 58: 
 58: Generated 2145 of the 2145 non-bonded parameter combinations
 58: 
@@ -242928,7 +243426,7 @@
 58: Note that mdrun will redetermine rlist based on the actual pair-list setup
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] MsdModuleTest.beginFit (16 ms)
+58: [       OK ] MsdModuleTest.beginFit (13 ms)
 58: [ RUN      ] MsdModuleTest.endFit
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]:
@@ -242966,7 +243464,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 58: Analyzed 21 frames, last time 40.000
-58: Setting the LD random seed to -322979458
+58: Setting the LD random seed to -27000833
 58: 
 58: Generated 2145 of the 2145 non-bonded parameter combinations
 58: 
@@ -242993,7 +243491,7 @@
 58: Note that mdrun will redetermine rlist based on the actual pair-list setup
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] MsdModuleTest.endFit (17 ms)
+58: [       OK ] MsdModuleTest.endFit (13 ms)
 58: [ RUN      ] MsdModuleTest.notEnoughPointsForFitErrorEstimate
 58: 
 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]:
@@ -243034,7 +243532,7 @@
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    2.000   
Reading frame       2 time    4.000   
Reading frame       3 time    6.000   
Reading frame       4 time    8.000   
Reading frame       5 time   10.000   
Reading frame       6 time   12.000   
Reading frame       7 time   14.000   
Reading frame       8 time   16.000   
Reading frame       9 time   18.000   
Reading frame      10 time   20.000   
Reading frame      11 time   22.000   
Reading frame      12 time   24.000   
Reading frame      13 time   26.000   
Reading frame      14 time   28.000   
Reading frame      15 time   30.000   
Reading frame      16 time   32.000   
Reading frame      17 time   34.000   
Reading frame      18 time   36.000   
Reading frame      19 time   38.000   
Reading frame      20 time   40.000   
Last frame         20 time   40.000   
 58: Analyzed 21 frames, last time 40.000
-58: Setting the LD random seed to 2145254783
+58: Setting the LD random seed to -683688209
 58: 
 58: Generated 2145 of the 2145 non-bonded parameter combinations
 58: 
@@ -243061,8 +243559,8 @@
 58: Note that mdrun will redetermine rlist based on the actual pair-list setup
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (17 ms)
-58: [----------] 12 tests from MsdModuleTest (131 ms total)
+58: [       OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (16 ms)
+58: [----------] 12 tests from MsdModuleTest (107 ms total)
 58: 
 58: [----------] 9 tests from PairDistanceModuleTest
 58: [ RUN      ] PairDistanceModuleTest.ComputesAllDistances
@@ -243116,7 +243614,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] PairDistanceModuleTest.ComputesMaxDistance (4 ms)
+58: [       OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms)
 58: [ RUN      ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff
 58: Analyzed topology coordinates
 58: 
@@ -243155,7 +243653,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (3 ms)
+58: [       OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms)
 58: [ RUN      ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten
 58: Analyzed topology coordinates
 58: 
@@ -243181,8 +243679,8 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (2 ms)
-58: [----------] 9 tests from PairDistanceModuleTest (17 ms total)
+58: [       OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms)
+58: [----------] 9 tests from PairDistanceModuleTest (10 ms total)
 58: 
 58: [----------] 5 tests from RdfModuleTest
 58: [ RUN      ] RdfModuleTest.BasicTest
@@ -243197,12 +243695,12 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] RdfModuleTest.BasicTest (11 ms)
+58: [       OK ] RdfModuleTest.BasicTest (10 ms)
 58: [ RUN      ] RdfModuleTest.SelectionsSolelyFromIndexFileWork
 58: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms.
 58: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 58: Analyzed 1 frames, last time 0.000
-58: [       OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (9 ms)
+58: [       OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms)
 58: [ RUN      ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork
 58: Analyzed topology coordinates
 58: 
@@ -243228,7 +243726,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] RdfModuleTest.CalculatesSurf (6 ms)
+58: [       OK ] RdfModuleTest.CalculatesSurf (5 ms)
 58: [ RUN      ] RdfModuleTest.CalculatesXY
 58: Analyzed topology coordinates
 58: 
@@ -243241,8 +243739,8 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] RdfModuleTest.CalculatesXY (12 ms)
-58: [----------] 5 tests from RdfModuleTest (51 ms total)
+58: [       OK ] RdfModuleTest.CalculatesXY (11 ms)
+58: [----------] 5 tests from RdfModuleTest (47 ms total)
 58: 
 58: [----------] 5 tests from SasaModuleTest
 58: [ RUN      ] SasaModuleTest.BasicTest
@@ -243287,7 +243785,7 @@
 58: -------- -------- --- Thank You --- -------- --------
 58: 
 58: Analyzed topology coordinates
-58: [       OK ] SasaModuleTest.BasicTest (6 ms)
+58: [       OK ] SasaModuleTest.BasicTest (5 ms)
 58: [ RUN      ] SasaModuleTest.HandlesSelectedResidues
 58: 
 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
@@ -243416,7 +243914,7 @@
 58: -------- -------- --- Thank You --- -------- --------
 58: 
 58: Analyzed topology coordinates
-58: [       OK ] SasaModuleTest.HandlesDynamicOutputGroup (9 ms)
+58: [       OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms)
 58: [ RUN      ] SasaModuleTest.HandlesDynamicCalculationGroup
 58: 
 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
@@ -243460,7 +243958,7 @@
 58: 
 58: Analyzed topology coordinates
 58: [       OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms)
-58: [----------] 5 tests from SasaModuleTest (28 ms total)
+58: [----------] 5 tests from SasaModuleTest (19 ms total)
 58: 
 58: [----------] 8 tests from SelectModuleTest
 58: [ RUN      ] SelectModuleTest.BasicTest
@@ -243477,7 +243975,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] SelectModuleTest.BasicTest (4 ms)
+58: [       OK ] SelectModuleTest.BasicTest (2 ms)
 58: [ RUN      ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput
 58: Reading frames from gro file 'Test system', 15 atoms.
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
@@ -243537,7 +244035,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] SelectModuleTest.HandlesSelectedPDBOutput (4 ms)
+58: [       OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms)
 58: [ RUN      ] SelectModuleTest.NormalizesSizes
 58: Analyzed topology coordinates
 58: 
@@ -243577,7 +244075,7 @@
 58:          using another file format for your input.
 58: 
 58: [       OK ] SelectModuleTest.WritesResidueIndices (1 ms)
-58: [----------] 8 tests from SelectModuleTest (17 ms total)
+58: [----------] 8 tests from SelectModuleTest (11 ms total)
 58: 
 58: [----------] 10 tests from SurfaceAreaTest
 58: [ RUN      ] SurfaceAreaTest.ComputesSinglePoint
@@ -243585,7 +244083,7 @@
 58: [ RUN      ] SurfaceAreaTest.ComputesTwoPoints
 58: [       OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms)
 58: [ RUN      ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius
-58: [       OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (3 ms)
+58: [       OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms)
 58: [ RUN      ] SurfaceAreaTest.SurfacePoints12
 58: [       OK ] SurfaceAreaTest.SurfacePoints12 (0 ms)
 58: [ RUN      ] SurfaceAreaTest.SurfacePoints32
@@ -243600,7 +244098,7 @@
 58: [       OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms)
 58: [ RUN      ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC
 58: [       OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms)
-58: [----------] 10 tests from SurfaceAreaTest (7 ms total)
+58: [----------] 10 tests from SurfaceAreaTest (5 ms total)
 58: 
 58: [----------] 4 tests from TopologyInformation
 58: [ RUN      ] TopologyInformation.CantWorkWithoutReadingAFile
@@ -243616,7 +244114,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] TopologyInformation.WorksWithGroFile (2 ms)
+58: [       OK ] TopologyInformation.WorksWithGroFile (1 ms)
 58: [ RUN      ] TopologyInformation.WorksWithPdbFile
 58: 
 58: WARNING: Masses and atomic (Van der Waals) radii will be guessed
@@ -243662,7 +244160,7 @@
 58: There were 4 NOTEs
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-58: Setting the LD random seed to -1342188627
+58: Setting the LD random seed to -1420896801
 58: 
 58: Generated 330891 of the 330891 non-bonded parameter combinations
 58: 
@@ -243674,8 +244172,8 @@
 58: Analysing Protein...
 58: 
 58: This run will generate roughly 0 Mb of data
-58: [       OK ] TopologyInformation.WorksWithTprFromPdbFile (156 ms)
-58: [----------] 4 tests from TopologyInformation (159 ms total)
+58: [       OK ] TopologyInformation.WorksWithTprFromPdbFile (155 ms)
+58: [----------] 4 tests from TopologyInformation (157 ms total)
 58: 
 58: [----------] 4 tests from TrajectoryModuleTest
 58: [ RUN      ] TrajectoryModuleTest.BasicTest
@@ -243707,7 +244205,7 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] TrajectoryModuleTest.PlotsXOnly (2 ms)
+58: [       OK ] TrajectoryModuleTest.PlotsXOnly (1 ms)
 58: [ RUN      ] TrajectoryModuleTest.HandlesNoVelocities
 58: Reading frames from gro file 'Test system', 15 atoms.
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.000   
Last frame          1 time    0.000   
@@ -243737,8 +244235,8 @@
 58:          be removed in a future GROMACS version. Please, consider
 58:          using another file format for your input.
 58: 
-58: [       OK ] TrajectoryModuleTest.HandlesNoForces (2 ms)
-58: [----------] 4 tests from TrajectoryModuleTest (6 ms total)
+58: [       OK ] TrajectoryModuleTest.HandlesNoForces (1 ms)
+58: [----------] 4 tests from TrajectoryModuleTest (5 ms total)
 58: 
 58: [----------] 5 tests from UnionFinderTest
 58: [ RUN      ] UnionFinderTest.WorksEmpty
@@ -243783,7 +244281,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/1
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -243808,7 +244306,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/2
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -243858,7 +244356,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/4
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -243883,7 +244381,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/5
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -243908,7 +244406,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/6
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -243933,7 +244431,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/7
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -243958,7 +244456,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/8
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -243983,7 +244481,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (16 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (14 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/9
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244083,7 +244581,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (15 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (14 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/13
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244108,7 +244606,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (15 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (14 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/14
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244133,7 +244631,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (15 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (14 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/15
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244158,7 +244656,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (15 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (14 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/16
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244183,7 +244681,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/17
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244208,7 +244706,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/18
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244233,7 +244731,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/19
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244258,7 +244756,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/20
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244283,7 +244781,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (19 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/21
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244333,7 +244831,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/23
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244358,7 +244856,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (19 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/24
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -244381,7 +244879,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (24 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (23 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/25
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -244404,7 +244902,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (24 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (23 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/26
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -244427,7 +244925,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (24 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (23 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/27
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -244473,7 +244971,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (25 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (24 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/29
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -244496,7 +244994,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (25 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (24 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/30
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -244519,7 +245017,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (25 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (24 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/31
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 4666 atoms
 58: 
Last frame          0 time    0.000   
@@ -244542,7 +245040,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (25 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (24 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/32
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244567,7 +245065,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/33
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244592,7 +245090,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/34
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244642,7 +245140,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (7 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/36
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244667,7 +245165,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/37
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244692,7 +245190,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/38
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244717,7 +245215,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/39
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -244742,7 +245240,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (6 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (5 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/40
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 58: 
Last frame          0 time    0.000   
@@ -244765,7 +245263,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/41
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 58: 
Last frame          0 time    0.000   
@@ -244788,7 +245286,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/42
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 58: 
Last frame          0 time    0.000   
@@ -244811,7 +245309,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/43
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 58: 
Last frame          0 time    0.000   
@@ -244834,7 +245332,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/44
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 58: 
Last frame          0 time    0.000   
@@ -244857,7 +245355,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (9 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/45
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 58: 
Last frame          0 time    0.000   
@@ -244880,7 +245378,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (9 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/46
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 58: 
Last frame          0 time    0.000   
@@ -244903,7 +245401,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (9 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/47
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1216 atoms
 58: 
Last frame          0 time    0.000   
@@ -244926,7 +245424,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (8 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/48
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 58: 
Last frame          0 time    0.000   
@@ -244949,7 +245447,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/49
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 58: 
Last frame          0 time    0.000   
@@ -244972,7 +245470,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/50
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 58: 
Last frame          0 time    0.000   
@@ -244995,7 +245493,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/51
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 58: 
Last frame          0 time    0.000   
@@ -245018,7 +245516,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/52
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 58: 
Last frame          0 time    0.000   
@@ -245041,7 +245539,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/53
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 58: 
Last frame          0 time    0.000   
@@ -245064,7 +245562,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/54
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 58: 
Last frame          0 time    0.000   
@@ -245087,7 +245585,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/55
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1022 atoms
 58: 
Last frame          0 time    0.000   
@@ -245110,7 +245608,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/56
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245135,7 +245633,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (24 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (22 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/57
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245160,7 +245658,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (24 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (22 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/58
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245210,7 +245708,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (23 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (22 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/60
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245235,7 +245733,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (25 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (24 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/61
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245260,7 +245758,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (25 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (24 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/62
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245285,7 +245783,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (25 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (23 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/63
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245310,7 +245808,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (25 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (24 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/64
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245335,7 +245833,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (20 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (19 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/65
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245435,7 +245933,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (21 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (20 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/69
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245460,7 +245958,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (22 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (20 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/70
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245510,7 +246008,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (21 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (20 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/72
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -245533,7 +246031,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/73
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -245556,7 +246054,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/74
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -245579,7 +246077,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/75
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -245602,7 +246100,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/76
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -245625,7 +246123,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (14 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/77
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -245648,7 +246146,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (14 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/78
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -245671,7 +246169,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (15 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/79
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1766 atoms
 58: 
Last frame          0 time    0.000   
@@ -245694,7 +246192,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/80
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245719,7 +246217,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (20 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/81
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245744,7 +246242,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (20 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/82
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245769,7 +246267,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (20 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/83
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245794,7 +246292,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (20 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/84
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245819,7 +246317,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (21 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (19 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/85
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245844,7 +246342,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (21 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (19 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/86
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245869,7 +246367,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (20 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (19 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/87
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245894,7 +246392,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (20 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (19 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/88
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245919,7 +246417,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/89
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245944,7 +246442,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/90
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245969,7 +246467,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/91
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -245994,7 +246492,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/92
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246019,7 +246517,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (14 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/93
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246044,7 +246542,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (14 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/94
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246069,7 +246567,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (14 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/95
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246094,7 +246592,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/96
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246119,7 +246617,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/97
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246144,7 +246642,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/98
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246169,7 +246667,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/99
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246194,7 +246692,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/100
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246219,7 +246717,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/101
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246244,7 +246742,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (14 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/102
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246269,7 +246767,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/103
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246294,7 +246792,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (14 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/104
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246319,7 +246817,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/105
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246344,7 +246842,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/106
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246369,7 +246867,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (14 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/107
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246394,7 +246892,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/108
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246419,7 +246917,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/109
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246444,7 +246942,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/110
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246469,7 +246967,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/111
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246494,7 +246992,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (13 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/112
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246519,7 +247017,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (9 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/113
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246544,7 +247042,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/114
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246569,7 +247067,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/115
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246594,7 +247092,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/116
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246619,7 +247117,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/117
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246644,7 +247142,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/118
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246669,7 +247167,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/119
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246694,7 +247192,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (8 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (7 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/120
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -246769,7 +247267,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (42 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (41 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/123
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247019,7 +247517,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (9 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/133
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247044,7 +247542,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (10 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (9 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/134
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247144,7 +247642,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/138
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247219,7 +247717,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/141
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247244,7 +247742,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (12 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (11 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/142
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247344,7 +247842,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/146
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247394,7 +247892,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/148
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247469,7 +247967,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/151
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247494,7 +247992,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (10 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/152
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247519,7 +248017,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (18 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/153
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247569,7 +248067,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (17 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/155
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247594,7 +248092,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (17 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (16 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/156
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247644,7 +248142,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (19 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (18 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/158
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247669,7 +248167,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (19 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNB.Works/159
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -247694,8 +248192,8 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (19 ms)
-58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2524 ms total)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (17 ms)
+58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2365 ms total)
 58: 
 58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/0
@@ -247720,7 +248218,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (36 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (35 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/1
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 58: 
Last frame          0 time    0.000   
@@ -247743,7 +248241,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (38 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (35 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/2
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 58: 
Last frame          0 time    0.000   
@@ -247789,7 +248287,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (34 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (35 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNB.Works/4
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 5969 atoms
 58: 
Last frame          0 time    0.000   
@@ -248250,7 +248748,7 @@
 58: -------- -------- --- Thank You --- -------- --------
 58: 
 58: [       OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (9 ms)
-58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (461 ms total)
+58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (457 ms total)
 58: 
 58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0
@@ -250195,7 +250693,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (16 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (17 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79
 58: WARNING: all CONECT records are ignored
 58: Reading frames from pdb fileWARNING: all CONECT records are ignored
@@ -250220,8 +250718,8 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (16 ms)
-58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1171 ms total)
+58: [       OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (17 ms)
+58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1175 ms total)
 58: 
 58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0
@@ -250338,7 +250836,7 @@
 58: Biopolymers 22 (1983) pp. 2577-2637
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (11 ms)
+58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (12 ms)
 58: [ RUN      ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 1860 atoms
 58: 
Last frame          0 time    0.000   
@@ -250500,7 +250998,7 @@
 58: -------- -------- --- Thank You --- -------- --------
 58: 
 58: [       OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (9 ms)
-58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (229 ms total)
+58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (230 ms total)
 58: 
 58: [----------] 3 tests from GyrateTests/GyrateModuleTest
 58: [ RUN      ] GyrateTests/GyrateModuleTest.Works/0
@@ -250521,7 +251019,7 @@
 58: 
Reading frame       0 time    0.000   
Reading frame       1 time   10.000   
Last frame          1 time   10.000   
 58: Analyzed 2 frames, last time 10.000
 58: [       OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms)
-58: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total)
+58: [----------] 3 tests from GyrateTests/GyrateModuleTest (13 ms total)
 58: 
 58: [----------] 6 tests from HBondTests/HbondModuleTest
 58: [ RUN      ] HBondTests/HbondModuleTest.Works/0
@@ -250552,7 +251050,7 @@
 58: Analyzed 2 frames, last time 10.000
 58: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms)
 58: Merging hbonds with Acceptor and Donor swapped
-58: [       OK ] HBondTests/HbondModuleTest.Works/3 (39 ms)
+58: [       OK ] HBondTests/HbondModuleTest.Works/3 (40 ms)
 58: [ RUN      ] HBondTests/HbondModuleTest.Works/4
 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision)
@@ -250622,7 +251120,7 @@
 58: Acta Cryst. A 24 (1968) pp. 321
 58: -------- -------- --- Thank You --- -------- --------
 58: 
-58: [       OK ] MoleculeTests/ScatteringModule.DirectMode/1 (162 ms)
+58: [       OK ] MoleculeTests/ScatteringModule.DirectMode/1 (159 ms)
 58: [ RUN      ] MoleculeTests/ScatteringModule.MCMode/0
 58: Reading frames from pdb file
Reading frame       0 time    0.000    '', 156 atoms
 58: 
Last frame          0 time    0.000   
@@ -250676,12 +251174,12 @@
 58: -------- -------- --- Thank You --- -------- --------
 58: 
 58: [       OK ] MoleculeTests/ScatteringModule.MCMode/1 (36 ms)
-58: [----------] 4 tests from MoleculeTests/ScatteringModule (212 ms total)
+58: [----------] 4 tests from MoleculeTests/ScatteringModule (208 ms total)
 58: 
 58: [----------] Global test environment tear-down
-58: [==========] 386 tests from 24 test suites ran. (5404 ms total)
+58: [==========] 386 tests from 24 test suites ran. (5177 ms total)
 58: [  PASSED  ] 386 tests.
-58/89 Test #58: TrajectoryAnalysisUnitTests ..................   Passed    5.65 sec
+58/89 Test #58: TrajectoryAnalysisUnitTests ..................   Passed    5.38 sec
 test 59
       Start 59: EnergyAnalysisUnitTests
 
@@ -250706,8 +251204,8 @@
 59: 
 59: 
 59: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg
-59: [       OK ] DhdlTest.ExtractDhdl (4 ms)
-59: [----------] 1 test from DhdlTest (5 ms total)
+59: [       OK ] DhdlTest.ExtractDhdl (12 ms)
+59: [----------] 1 test from DhdlTest (13 ms total)
 59: 
 59: [----------] 1 test from OriresTest
 59: [ RUN      ] OriresTest.ExtractOrires
@@ -250718,8 +251216,8 @@
 59: End your selection with 0
 59: Selecting all 7 orientation restraints
 59: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Reading energy frame      2 time    0.004         
Reading energy frame      3 time    0.006         
Reading energy frame      4 time    0.008         
Reading energy frame      5 time    0.010         
Reading energy frame      6 time    0.012         
Reading energy frame      7 time    0.014         
Reading energy frame      8 time    0.016         
Reading energy frame      9 time    0.018         
Reading energy frame     10 time    0.020         
Last energy frame read 10 time    0.020         
-59: [       OK ] OriresTest.ExtractOrires (15 ms)
-59: [----------] 1 test from OriresTest (15 ms total)
+59: [       OK ] OriresTest.ExtractOrires (13 ms)
+59: [----------] 1 test from OriresTest (13 ms total)
 59: 
 59: [----------] 5 tests from EnergyTest
 59: [ RUN      ] EnergyTest.ExtractEnergy
@@ -250750,7 +251248,7 @@
 59: Potential                  -34142.2         39    228.993   -62.8906  (kJ/mol)
 59: Kinetic En.                 6132.38       0.42    119.428  -0.266996  (kJ/mol)
 59: Total Energy               -28009.8         39    258.637   -63.1577  (kJ/mol)
-59: [       OK ] EnergyTest.ExtractEnergy (1 ms)
+59: [       OK ] EnergyTest.ExtractEnergy (2 ms)
 59: [ RUN      ] EnergyTest.ExtractEnergyByNumber
 59: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file
 59: 
@@ -250779,7 +251277,7 @@
 59: Coul. recip.                302.771        2.8    17.5152    12.5403  (kJ/mol)
 59: Kinetic En.                 6132.38       0.42    119.428  -0.266996  (kJ/mol)
 59: Pres. DC                    -268.49          3    8.52175    13.2804  (bar)
-59: [       OK ] EnergyTest.ExtractEnergyByNumber (1 ms)
+59: [       OK ] EnergyTest.ExtractEnergyByNumber (2 ms)
 59: [ RUN      ] EnergyTest.ExtractEnergyMixed
 59: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file
 59: 
@@ -250809,7 +251307,7 @@
 59: Pressure                    5.34371        4.1    605.307   -4.88771  (bar)
 59: Box-Z                       2.92457     0.0054  0.0151558  0.0234974  (nm)
 59: Volume                      25.0162       0.14   0.386769   0.598615  (nm^3)
-59: [       OK ] EnergyTest.ExtractEnergyMixed (5 ms)
+59: [       OK ] EnergyTest.ExtractEnergyMixed (2 ms)
 59: [ RUN      ] EnergyTest.ExtractEnergyWithNumberInName
 59: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file
 59: 
@@ -250891,7 +251389,7 @@
 59: Pressure                    5.34371        4.1    605.307   -4.88771  (bar)
 59: 
 59: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps
-59: [       OK ] ViscosityTest.EinsteinViscosity (139 ms)
+59: [       OK ] ViscosityTest.EinsteinViscosity (19 ms)
 59: [ RUN      ] ViscosityTest.EinsteinViscosityIntegral
 59: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file
 59: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.200         
Reading energy frame      2 time    0.400         
Reading energy frame      3 time    0.600         
Reading energy frame      4 time    0.800         
Reading energy frame      5 time    1.000         
Reading energy frame      6 time    1.200         
Reading energy frame      7 time    1.400         
Reading energy frame      8 time    1.600         
Reading energy frame      9 time    1.800         
Reading energy frame     10 time    2.000         
Reading energy frame     11 time    2.200         
Reading energy frame     12 time    2.400         
Reading energy frame     13 time    2.600         
Reading energy frame     14 time    2.800         
Reading energy frame     15 time    3.000         
Reading energy frame     16 time    3.200         
Reading energy frame     17 time    3.400         
Reading energy frame     18 time    3.600         
Reading energy frame     19 time    3.800         
Reading energy frame     20 time    4.000         
Reading energy frame     30 time    6.000         
Reading energy frame     40 time    8.000         
Reading energy frame     50 time   10.000         
Last energy frame read 50 time   10.000         
@@ -250915,13 +251413,13 @@
 59: Pressure                    5.34371        4.1    605.307   -4.88771  (bar)
 59: 
 59: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps
-59: [       OK ] ViscosityTest.EinsteinViscosityIntegral (62 ms)
-59: [----------] 2 tests from ViscosityTest (202 ms total)
+59: [       OK ] ViscosityTest.EinsteinViscosityIntegral (18 ms)
+59: [----------] 2 tests from ViscosityTest (37 ms total)
 59: 
 59: [----------] Global test environment tear-down
-59: [==========] 11 tests from 5 test suites ran. (232 ms total)
+59: [==========] 11 tests from 5 test suites ran. (74 ms total)
 59: [  PASSED  ] 11 tests.
-59/89 Test #59: EnergyAnalysisUnitTests ......................   Passed    0.72 sec
+59/89 Test #59: EnergyAnalysisUnitTests ......................   Passed    0.25 sec
 test 60
       Start 60: ToolUnitTests
 
@@ -250961,7 +251459,7 @@
 60: 
 60: 
 60: There were 4 NOTEs
-60: Setting the LD random seed to 1873493951
+60: Setting the LD random seed to -402786963
 60: 
 60: Generated 330891 of the 330891 non-bonded parameter combinations
 60: 
@@ -250989,7 +251487,7 @@
 60:    comm-mode                      = Linear
 60:    nstcomm                        = 100
 60:    bd-fric                        = 0
-60:    ld-seed                        = 1873493951
+60:    ld-seed                        = -402786963
 60:    emtol                          = 10
 60:    emstep                         = 0.01
 60:    niter                          = 20
@@ -253890,12 +254388,12 @@
 60: Compressed X:     156  (total 156 atoms)
 60: Or. Res. Fit:     156  (total 156 atoms)
 60: QMMM        :     156  (total 156 atoms)
-60: [       OK ] DumpTest.WorksWithTpr (26 ms)
+60: [       OK ] DumpTest.WorksWithTpr (5 ms)
 60: [ RUN      ] DumpTest.WorksWithTprAndMdpWriting
 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 60: [       OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms)
-60: [----------] 2 tests from DumpTest (26 ms total)
+60: [----------] 2 tests from DumpTest (6 ms total)
 60: 
 60: [----------] 3 tests from HelpwritingTest
 60: [ RUN      ] HelpwritingTest.ConvertTprWritesHelp
@@ -253983,7 +254481,7 @@
 60:  'ri': residue index
 60: 
 60: > 
-60: [       OK ] GmxMakeNdx.HandlesNotProtein (17 ms)
+60: [       OK ] GmxMakeNdx.HandlesNotProtein (0 ms)
 60: [ RUN      ] GmxMakeNdx.HandlesEmptyIndexResult
 60: Going to read 1 old index file(s)
 60: Deducing 22 atoms in the system from indices in the index file
@@ -254037,7 +254535,7 @@
 60: 
 60: > 
 60: [       OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms)
-60: [----------] 5 tests from GmxMakeNdx (20 ms total)
+60: [----------] 5 tests from GmxMakeNdx (3 ms total)
 60: 
 60: [----------] 4 tests from ReportMethodsTest
 60: 
@@ -254070,7 +254568,7 @@
 60: 
 60: 
 60: There were 4 NOTEs
-60: Setting the LD random seed to -18133121
+60: Setting the LD random seed to 200692671
 60: 
 60: Generated 330891 of the 330891 non-bonded parameter combinations
 60: 
@@ -254141,7 +254639,7 @@
 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-60: Setting the LD random seed to -906503561
+60: Setting the LD random seed to -67371547
 60: 
 60: Generated 330891 of the 330891 non-bonded parameter combinations
 60: 
@@ -254189,7 +254687,7 @@
 60:   Run end step                                  200000     
 60:   Run end time                                     200 ps  
 60: 
-60: [       OK ] ConvertTprTest.ExtendRuntimeExtensionTest (153 ms)
+60: [       OK ] ConvertTprTest.ExtendRuntimeExtensionTest (152 ms)
 60: [ RUN      ] ConvertTprTest.UntilRuntimeExtensionTest
 60: 
 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]:
@@ -254224,7 +254722,7 @@
 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-60: Setting the LD random seed to -67117633
+60: Setting the LD random seed to 872214387
 60: 
 60: Generated 330891 of the 330891 non-bonded parameter combinations
 60: 
@@ -254254,7 +254752,7 @@
 60:   Run end step                                  100000     
 60:   Run end time                                     100 ps  
 60: 
-60: [       OK ] ConvertTprTest.UntilRuntimeExtensionTest (155 ms)
+60: [       OK ] ConvertTprTest.UntilRuntimeExtensionTest (152 ms)
 60: [ RUN      ] ConvertTprTest.nstepRuntimeExtensionTest
 60: 
 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]:
@@ -254290,7 +254788,7 @@
 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 60: Setting nsteps to 102
 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-60: Setting the LD random seed to -1225968201
+60: Setting the LD random seed to -270570499
 60: 
 60: Generated 330891 of the 330891 non-bonded parameter combinations
 60: 
@@ -254319,7 +254817,7 @@
 60:   Run end step                                     102     
 60:   Run end time                                   0.102 ps  
 60: 
-60: [       OK ] ConvertTprTest.nstepRuntimeExtensionTest (304 ms)
+60: [       OK ] ConvertTprTest.nstepRuntimeExtensionTest (152 ms)
 60: [ RUN      ] ConvertTprTest.generateVelocitiesTest
 60: 
 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]:
@@ -254354,7 +254852,7 @@
 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-60: Setting the LD random seed to -1214981633
+60: Setting the LD random seed to -1227393105
 60: 
 60: Generated 330891 of the 330891 non-bonded parameter combinations
 60: 
@@ -254366,8 +254864,8 @@
 60: Analysing Protein...
 60: 
 60: This run will generate roughly 0 Mb of data
-60: [       OK ] ConvertTprTest.generateVelocitiesTest (169 ms)
-60: [----------] 4 tests from ConvertTprTest (783 ms total)
+60: [       OK ] ConvertTprTest.generateVelocitiesTest (153 ms)
+60: [----------] 4 tests from ConvertTprTest (610 ms total)
 60: 
 60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats
 60: [ RUN      ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr
@@ -254492,7 +254990,7 @@
 60: Note that major changes are planned in future for trjconv, to improve usability and utility.
 60: Select group for output
 60: Selected 2: 'SecondWaterMolecule'
-60: [       OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (6 ms)
+60: [       OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms)
 60: [ RUN      ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc
 60: Will write trr: Trajectory in portable xdr format
 60: Group     0 (         System) has     6 elements
@@ -254555,7 +255053,7 @@
 60: Select group for output
 60: Selected 2: 'SecondWaterMolecule'
 60: [       OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms)
-60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (10 ms total)
+60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (5 ms total)
 60: 
 60: [----------] 30 tests from Works/TrjconvDumpTest
 60: [ RUN      ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00
@@ -254726,7 +255224,7 @@
 60: 
 60: 
 60: Note that major changes are planned in future for trjconv, to improve usability and utility.
-60: [       OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (11 ms)
+60: [       OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (0 ms)
 60: [ RUN      ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00
 60: Will write trr: Trajectory in portable xdr format
 60: Reading frames from gro file 'Generated by trjconv t=   0.00000 step= 0', 6 atoms.
@@ -254921,12 +255419,12 @@
 60: 
 60: Note that major changes are planned in future for trjconv, to improve usability and utility.
 60: [       OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms)
-60: [----------] 30 tests from Works/TrjconvDumpTest (19 ms total)
+60: [----------] 30 tests from Works/TrjconvDumpTest (9 ms total)
 60: 
 60: [----------] Global test environment tear-down
-60: [==========] 60 tests from 7 test suites ran. (1338 ms total)
+60: [==========] 60 tests from 7 test suites ran. (981 ms total)
 60: [  PASSED  ] 60 tests.
-60/89 Test #60: ToolUnitTests ................................   Passed    1.86 sec
+60/89 Test #60: ToolUnitTests ................................   Passed    1.17 sec
 test 61
       Start 61: FileIOTests
 
@@ -254953,10 +255451,10 @@
 61: 
 61: [----------] 2 tests from FileMD5Test
 61: [ RUN      ] FileMD5Test.CanComputeMD5
-61: [       OK ] FileMD5Test.CanComputeMD5 (0 ms)
+61: [       OK ] FileMD5Test.CanComputeMD5 (1 ms)
 61: [ RUN      ] FileMD5Test.ReturnsErrorIfFileModeIsWrong
 61: [       OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms)
-61: [----------] 2 tests from FileMD5Test (0 ms total)
+61: [----------] 2 tests from FileMD5Test (1 ms total)
 61: 
 61: [----------] 4 tests from FileTypeTest
 61: [ RUN      ] FileTypeTest.CorrectValueForEmptyString
@@ -254986,8 +255484,8 @@
 61: [ RUN      ] MrcDensityMap.ReadsCoordinateTransformationFromFile
 61: [       OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms)
 61: [ RUN      ] MrcDensityMap.ReadsDensityDataFromFile
-61: [       OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms)
-61: [----------] 4 tests from MrcDensityMap (0 ms total)
+61: [       OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms)
+61: [----------] 4 tests from MrcDensityMap (2 ms total)
 61: 
 61: [----------] 8 tests from MrcDensityMapHeaderTest
 61: [ RUN      ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader
@@ -255100,7 +255598,7 @@
 61: [       OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms)
 61: [ RUN      ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3
 61: [       OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms)
-61: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total)
+61: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (2 ms total)
 61: 
 61: [----------] 360 tests from FileTypeMatch/FileTypeTest
 61: [ RUN      ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0
@@ -255823,7 +256321,7 @@
 61: [       OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms)
 61: [ RUN      ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179
 61: [       OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms)
-61: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total)
+61: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total)
 61: 
 61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest
 61: [ RUN      ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0
@@ -255837,9 +256335,9 @@
 61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total)
 61: 
 61: [----------] Global test environment tear-down
-61: [==========] 413 tests from 15 test suites ran. (5 ms total)
+61: [==========] 413 tests from 15 test suites ran. (11 ms total)
 61: [  PASSED  ] 413 tests.
-61/89 Test #61: FileIOTests ..................................   Passed    0.48 sec
+61/89 Test #61: FileIOTests ..................................   Passed    0.20 sec
 test 62
       Start 62: SelectionUnitTests
 
@@ -255884,7 +256382,7 @@
 62: [       OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms)
 62: [ RUN      ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative
 62: [       OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms)
-62: [----------] 15 tests from IndexBlockTest (0 ms total)
+62: [----------] 15 tests from IndexBlockTest (2 ms total)
 62: 
 62: [----------] 11 tests from IndexMapTest
 62: [ RUN      ] IndexMapTest.InitializesAtomBlock
@@ -255909,7 +256407,7 @@
 62: [       OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms)
 62: [ RUN      ] IndexMapTest.HandlesMultipleRequests
 62: [       OK ] IndexMapTest.HandlesMultipleRequests (0 ms)
-62: [----------] 11 tests from IndexMapTest (1 ms total)
+62: [----------] 11 tests from IndexMapTest (3 ms total)
 62: 
 62: [----------] 3 tests from IndexGroupsAndNamesTest
 62: [ RUN      ] IndexGroupsAndNamesTest.containsNames
@@ -255922,23 +256420,23 @@
 62: 
 62: [----------] 15 tests from NeighborhoodSearchTest
 62: [ RUN      ] NeighborhoodSearchTest.SimpleSearch
-62: [       OK ] NeighborhoodSearchTest.SimpleSearch (16 ms)
+62: [       OK ] NeighborhoodSearchTest.SimpleSearch (21 ms)
 62: [ RUN      ] NeighborhoodSearchTest.SimpleSearchXY
-62: [       OK ] NeighborhoodSearchTest.SimpleSearchXY (16 ms)
+62: [       OK ] NeighborhoodSearchTest.SimpleSearchXY (15 ms)
 62: [ RUN      ] NeighborhoodSearchTest.GridSearchBox
-62: [       OK ] NeighborhoodSearchTest.GridSearchBox (1 ms)
+62: [       OK ] NeighborhoodSearchTest.GridSearchBox (2 ms)
 62: [ RUN      ] NeighborhoodSearchTest.GridSearchTriclinic
-62: [       OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms)
+62: [       OK ] NeighborhoodSearchTest.GridSearchTriclinic (6 ms)
 62: [ RUN      ] NeighborhoodSearchTest.GridSearch2DPBC
-62: [       OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms)
+62: [       OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms)
 62: [ RUN      ] NeighborhoodSearchTest.GridSearchNoPBC
-62: [       OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms)
+62: [       OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms)
 62: [ RUN      ] NeighborhoodSearchTest.GridSearchXYBox
 62: [       OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms)
 62: [ RUN      ] NeighborhoodSearchTest.SimpleSelfPairsSearch
 62: [       OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms)
 62: [ RUN      ] NeighborhoodSearchTest.GridSelfPairsSearch
-62: [       OK ] NeighborhoodSearchTest.GridSelfPairsSearch (23 ms)
+62: [       OK ] NeighborhoodSearchTest.GridSelfPairsSearch (26 ms)
 62: [ RUN      ] NeighborhoodSearchTest.HandlesConcurrentSearches
 62: [       OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms)
 62: [ RUN      ] NeighborhoodSearchTest.HandlesNoPBC
@@ -255951,7 +256449,7 @@
 62: [       OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms)
 62: [ RUN      ] NeighborhoodSearchTest.GridSearchExclusions
 62: [       OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms)
-62: [----------] 15 tests from NeighborhoodSearchTest (70 ms total)
+62: [----------] 15 tests from NeighborhoodSearchTest (82 ms total)
 62: 
 62: [----------] 13 tests from PositionCalculationTest
 62: [ RUN      ] PositionCalculationTest.ComputesAtomPositions
@@ -255961,7 +256459,7 @@
 62: [ RUN      ] PositionCalculationTest.ComputesResidueCOGPositions
 62: [       OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms)
 62: [ RUN      ] PositionCalculationTest.ComputesResidueCOMPositions
-62: [       OK ] PositionCalculationTest.ComputesResidueCOMPositions (1 ms)
+62: [       OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms)
 62: [ RUN      ] PositionCalculationTest.ComputesGroupCOGPositions
 62: [       OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms)
 62: [ RUN      ] PositionCalculationTest.ComputesGroupCOMPositions
@@ -256036,7 +256534,7 @@
 62: [ RUN      ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets
 62: [       OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (0 ms)
 62: [ RUN      ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2
-62: [       OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (2 ms)
+62: [       OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (0 ms)
 62: [ RUN      ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3
 62: [       OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms)
 62: [ RUN      ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4
@@ -256114,7 +256612,7 @@
 62: [ RUN      ] SelectionCollectionDataTest.HandlesBeta
 62: [       OK ] SelectionCollectionDataTest.HandlesBeta (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesResname
-62: [       OK ] SelectionCollectionDataTest.HandlesResname (1 ms)
+62: [       OK ] SelectionCollectionDataTest.HandlesResname (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesCoordinateKeywords
 62: [       OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesSameResidue
@@ -256134,7 +256632,7 @@
 62: [ RUN      ] SelectionCollectionDataTest.HandlesPermuteModifier
 62: [       OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesPlusModifier
-62: [       OK ] SelectionCollectionDataTest.HandlesPlusModifier (2 ms)
+62: [       OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesMergeModifier
 62: [       OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms)
 62: [ RUN      ] SelectionCollectionDataTest.ComputesMassesAndCharges
@@ -256158,7 +256656,7 @@
 62: [ RUN      ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers
 62: [       OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesWithinConstantPositions
-62: [       OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (1 ms)
+62: [       OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges
 62: [       OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesOverlappingRealRanges
@@ -256206,7 +256704,7 @@
 62: [ RUN      ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables
 62: [       OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables
-62: [       OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (1 ms)
+62: [       OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesUnusedVariables
 62: [       OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups
@@ -256223,7 +256721,7 @@
 62: [       OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms)
 62: [ RUN      ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation
 62: [       OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms)
-62: [----------] 70 tests from SelectionCollectionDataTest (40 ms total)
+62: [----------] 70 tests from SelectionCollectionDataTest (36 ms total)
 62: 
 62: [----------] 17 tests from SelectionOptionTest
 62: [ RUN      ] SelectionOptionTest.ParsesSimpleSelection
@@ -256260,7 +256758,7 @@
 62: [       OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms)
 62: [ RUN      ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster
 62: [       OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms)
-62: [----------] 17 tests from SelectionOptionTest (2 ms total)
+62: [----------] 17 tests from SelectionOptionTest (3 ms total)
 62: 
 62: [----------] 9 tests from SelectionFileOptionTest
 62: [ RUN      ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile
@@ -256280,13 +256778,13 @@
 62: [ RUN      ] SelectionFileOptionTest.GivesErrorWithNonExistentFile
 62: [       OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms)
 62: [ RUN      ] SelectionFileOptionTest.GivesErrorWithMultipleFiles
-62: [       OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (3 ms)
-62: [----------] 9 tests from SelectionFileOptionTest (4 ms total)
+62: [       OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms)
+62: [----------] 9 tests from SelectionFileOptionTest (1 ms total)
 62: 
 62: [----------] Global test environment tear-down
-62: [==========] 201 tests from 11 test suites ran. (136 ms total)
+62: [==========] 201 tests from 11 test suites ran. (146 ms total)
 62: [  PASSED  ] 201 tests.
-62/89 Test #62: SelectionUnitTests ...........................   Passed    0.61 sec
+62/89 Test #62: SelectionUnitTests ...........................   Passed    0.34 sec
 test 63
       Start 63: MdrunOutputTests
 
@@ -256297,8 +256795,8 @@
 63: [----------] Global test environment set-up.
 63: [----------] 1 test from MdrunTest
 63: [ RUN      ] MdrunTest.WritesHelp
-63: [       OK ] MdrunTest.WritesHelp (4 ms)
-63: [----------] 1 test from MdrunTest (4 ms total)
+63: [       OK ] MdrunTest.WritesHelp (11 ms)
+63: [----------] 1 test from MdrunTest (11 ms total)
 63: 
 63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput
 63: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0
@@ -256330,7 +256828,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to 1543208943
+63: Setting the LD random seed to -1520041985
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -256350,13 +256848,10 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 30 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.216        0.108      199.9
+63:        Time:        0.005        0.002      194.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:        1.599       15.009
+63: Performance:       73.927        0.325
 63: 
Reading frame       0 time    0.000   
 63: # Atoms  6
 63: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -256371,7 +256866,7 @@
 63: Forces           0
 63: Box              2    0.001
 63: Checking file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc
-63: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (187 ms)
+63: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (11 ms)
 63: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -256401,7 +256896,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to -309497803
+63: Setting the LD random seed to 855110976
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -256421,13 +256916,10 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 13 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.025        0.013      199.0
+63:        Time:        0.001        0.001      182.6
 63:                  (ns/day)    (hour/ns)
-63: Performance:       13.709        1.751
+63: Performance:      261.746        0.092
 63: 
Reading frame       0 time    0.000   
 63: # Atoms  6
 63: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -256442,7 +256934,7 @@
 63: Forces           0
 63: Box              2    0.001
 63: Checking file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc
-63: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (49 ms)
+63: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (7 ms)
 63: [ RUN      ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2
 63: Generating 1-4 interactions: fudge = 0.5
 63: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -256472,7 +256964,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc2'
 63: 1 steps,      0.0 ps.
-63: Setting the LD random seed to -738344961
+63: Setting the LD random seed to 2138888687
 63: 
 63: Generated 3 of the 3 non-bonded parameter combinations
 63: 
@@ -256492,13 +256984,10 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 15 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.023        0.011      198.9
+63:        Time:        0.001        0.001      181.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:       15.273        1.571
+63: Performance:      264.903        0.091
 63: 
Reading frame       0 time    0.000   
 63: # Atoms  3
 63: 
Reading frame       1 time    0.001   
Last frame          1 time    0.001   
@@ -256513,8 +257002,8 @@
 63: Forces           0
 63: Box              2    0.001
 63: Checking file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc
-63: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (21 ms)
-63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (258 ms total)
+63: [       OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (6 ms)
+63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (24 ms total)
 63: 
 63: [----------] 2 tests from Argon12/OutputFiles
 63: [ RUN      ] Argon12/OutputFiles.FilesArePresent/0
@@ -256565,10 +257054,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.117        0.058      199.8
+63:        Time:        0.002        0.001      189.0
 63:                  (ns/day)    (hour/ns)
-63: Performance:       25.147        0.954
-63: [       OK ] Argon12/OutputFiles.FilesArePresent/0 (68 ms)
+63: Performance:     1647.658        0.015
+63: [       OK ] Argon12/OutputFiles.FilesArePresent/0 (5 ms)
 63: [ RUN      ] Argon12/OutputFiles.FilesArePresent/1
 63: 
 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]:
@@ -256617,11 +257106,11 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.133        0.067      199.9
+63:        Time:        0.002        0.001      196.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:       22.050        1.088
-63: [       OK ] Argon12/OutputFiles.FilesArePresent/1 (74 ms)
-63: [----------] 2 tests from Argon12/OutputFiles (142 ms total)
+63: Performance:     1243.058        0.019
+63: [       OK ] Argon12/OutputFiles.FilesArePresent/1 (6 ms)
+63: [----------] 2 tests from Argon12/OutputFiles (12 ms total)
 63: 
 63: [----------] 3 tests from MdrunCanWrite/Trajectories
 63: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0
@@ -256647,7 +257136,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 6 steps,      0.0 ps.
-63: Setting the LD random seed to -108036137
+63: Setting the LD random seed to 1069539191
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -256668,10 +257157,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.069        0.034      199.7
+63:        Time:        0.006        0.003      197.2
 63:                  (ns/day)    (hour/ns)
-63: Performance:       17.598        1.364
-63: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (45 ms)
+63: Performance:      212.153        0.113
+63: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (8 ms)
 63: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1
 63: Number of degrees of freedom in T-Coupling group System is 12.00
 63: 
@@ -256695,7 +257184,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 6 steps,      0.0 ps.
-63: Setting the LD random seed to -16781371
+63: Setting the LD random seed to -9451842
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -256716,10 +257205,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.068        0.034      199.7
+63:        Time:        0.004        0.002      195.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:       17.879        1.342
-63: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (43 ms)
+63: Performance:      313.097        0.077
+63: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (7 ms)
 63: [ RUN      ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2
 63: Number of degrees of freedom in T-Coupling group System is 12.00
 63: 
@@ -256743,7 +257232,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 6 steps,      0.0 ps.
-63: Setting the LD random seed to -1477052418
+63: Setting the LD random seed to -272647203
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -256764,11 +257253,11 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.068        0.034      199.7
+63:        Time:        0.003        0.001      195.1
 63:                  (ns/day)    (hour/ns)
-63: Performance:       17.891        1.341
-63: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (44 ms)
-63: [----------] 3 tests from MdrunCanWrite/Trajectories (134 ms total)
+63: Performance:      451.373        0.053
+63: [       OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (6 ms)
+63: [----------] 3 tests from MdrunCanWrite/Trajectories (22 ms total)
 63: 
 63: [----------] 3 tests from MdrunCanWrite/NptTrajectories
 63: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0
@@ -256794,7 +257283,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -276825129
+63: Setting the LD random seed to 2130442095
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -256815,10 +257304,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.035        0.018      199.5
+63:        Time:        0.002        0.001      193.8
 63:                  (ns/day)    (hour/ns)
-63: Performance:       14.575        1.647
-63: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (28 ms)
+63: Performance:      226.445        0.106
+63: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms)
 63: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1
 63: 
 63: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]:
@@ -256850,7 +257339,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -50888899
+63: Setting the LD random seed to -94
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -256871,10 +257360,10 @@
 63: Writing final coordinates.
 63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.035        0.018      199.4
+63:        Time:        0.001        0.001      190.3
 63:                  (ns/day)    (hour/ns)
-63: Performance:       14.731        1.629
-63: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (26 ms)
+63: Performance:      380.793        0.063
+63: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms)
 63: [ RUN      ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2
 63: Number of degrees of freedom in T-Coupling group System is 12.00
 63: 
@@ -256898,7 +257387,7 @@
 63:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 63: starting mdrun 'spc-and-methanol'
 63: 2 steps,      0.0 ps.
-63: Setting the LD random seed to -747907137
+63: Setting the LD random seed to -285254529
 63: 
 63: Generated 8 of the 10 non-bonded parameter combinations
 63: 
@@ -256918,20 +257407,17 @@
 63: 
 63: Writing final coordinates.
 63: 
-63: NOTE: 10 % of the run time was spent in pair search,
-63:       you might want to increase nstlist (this has no effect on accuracy)
-63: 
 63:                Core t (s)   Wall t (s)        (%)
-63:        Time:        0.033        0.016      199.4
+63:        Time:        0.001        0.001      189.9
 63:                  (ns/day)    (hour/ns)
-63: Performance:       15.850        1.514
-63: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (25 ms)
-63: [----------] 3 tests from MdrunCanWrite/NptTrajectories (80 ms total)
+63: Performance:      384.564        0.062
+63: [       OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms)
+63: [----------] 3 tests from MdrunCanWrite/NptTrajectories (16 ms total)
 63: 
 63: [----------] Global test environment tear-down
-63: [==========] 12 tests from 5 test suites ran. (643 ms total)
+63: [==========] 12 tests from 5 test suites ran. (110 ms total)
 63: [  PASSED  ] 12 tests.
-63/89 Test #63: MdrunOutputTests .............................   Passed    0.97 sec
+63/89 Test #63: MdrunOutputTests .............................   Passed    0.29 sec
 test 64
       Start 64: MdrunModulesTests
 
@@ -256968,14 +257454,14 @@
 64: Maximum force     =  4.5099883e+03 on atom 3
 64: Norm of force     =  1.6816849e+03
 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -570982689
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to 922547835
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
 64: Excluding 1 bonded neighbours molecule type 'Argon'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (64 ms)
+64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (9 ms)
 64: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation
 64: Number of degrees of freedom in T-Coupling group rest is 33.00
 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -257003,14 +257489,14 @@
 64: Maximum force     =  7.3954834e+03 on atom 2
 64: Norm of force     =  2.7825089e+03
 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -1228948105
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -85598501
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
 64: Excluding 1 bonded neighbours molecule type 'Argon'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (20 ms)
+64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (7 ms)
 64: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff
 64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (0 ms)
 64: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix
@@ -257042,14 +257528,14 @@
 64: Maximum force     =  7.4724795e+03 on atom 2
 64: Norm of force     =  2.7758003e+03
 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         Setting the LD random seed to -281051537
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         Setting the LD random seed to 2097138675
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
 64: Excluding 1 bonded neighbours molecule type 'Argon'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (22 ms)
+64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (7 ms)
 64: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff
 64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms)
 64: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix
@@ -257079,14 +257565,14 @@
 64: Maximum force     =  4.5099883e+03 on atom 3
 64: Norm of force     =  1.6816849e+03
 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to 2144254911
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -1611143173
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
 64: Excluding 1 bonded neighbours molecule type 'Argon'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (15 ms)
+64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (6 ms)
 64: [ RUN      ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy
 64: Number of degrees of freedom in T-Coupling group rest is 33.00
 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -257114,14 +257600,14 @@
 64: Maximum force     =  6.7827656e+03 on atom 2
 64: Norm of force     =  1.9608866e+03
 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to -8504330
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Last energy frame read 2 time    2.000         Setting the LD random seed to 997977087
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
 64: Excluding 1 bonded neighbours molecule type 'Argon'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (14 ms)
+64: [       OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (5 ms)
 64: [ RUN      ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch
 64: [       OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms)
 64: [ RUN      ] DensityFittingTest.CheckpointWorks
@@ -257150,7 +257636,7 @@
 64:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 64: starting mdrun 'Argon'
 64: 2 steps,      0.0 ps.
-64: Setting the LD random seed to -1851375685
+64: Setting the LD random seed to -35815506
 64: 
 64: Generated 1 of the 1 non-bonded parameter combinations
 64: 
@@ -257168,13 +257654,10 @@
 64: 
 64: Writing final coordinates.
 64: 
-64: NOTE: 12 % of the run time was spent in pair search,
-64:       you might want to increase nstlist (this has no effect on accuracy)
-64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.030        0.015      199.3
+64:        Time:        0.005        0.003      196.9
 64:                  (ns/day)    (hour/ns)
-64: Performance:       17.316        1.386
+64: Performance:      102.990        0.233
 64: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 64: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps
 64: Can not increase nstlist because an NVE ensemble is used
@@ -257193,12 +257676,12 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.036        0.018      199.4
+64:        Time:        0.001        0.001      189.0
 64:                  (ns/day)    (hour/ns)
-64: Performance:       23.697        1.013
+64: Performance:      659.847        0.036
 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Last energy frame read 1 time    0.002         [       OK ] DensityFittingTest.CheckpointWorks (49 ms)
-64: [----------] 9 tests from DensityFittingTest (187 ms total)
+64: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.002         
Last energy frame read 1 time    0.002         [       OK ] DensityFittingTest.CheckpointWorks (9 ms)
+64: [----------] 9 tests from DensityFittingTest (46 ms total)
 64: 
 64: [----------] 4 tests from MimicTest
 64: [ RUN      ] MimicTest.OneQuantumMol
@@ -257238,15 +257721,15 @@
 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 45 % of the run time was spent in pair search,
+64: NOTE: 16 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.007        0.004      198.5
+64:        Time:        0.000        0.000      183.5
 64:                  (ns/day)    (hour/ns)
-64: Performance:       23.110        1.039
+64: Performance:      427.344        0.056
 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -21012617
+64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1184893186
 64: 
 64: Generated 10 of the 10 non-bonded parameter combinations
 64: 
@@ -257255,7 +257738,7 @@
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] MimicTest.OneQuantumMol (11 ms)
+64: [       OK ] MimicTest.OneQuantumMol (4 ms)
 64: [ RUN      ] MimicTest.AllQuantumMol
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]:
@@ -257293,15 +257776,15 @@
 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 45 % of the run time was spent in pair search,
+64: NOTE: 17 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.007        0.004      198.6
+64:        Time:        0.000        0.000      184.2
 64:                  (ns/day)    (hour/ns)
-64: Performance:       23.190        1.035
+64: Performance:      462.820        0.052
 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1090674339
+64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -612500737
 64: 
 64: Generated 10 of the 10 non-bonded parameter combinations
 64: 
@@ -257310,7 +257793,7 @@
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] MimicTest.AllQuantumMol (11 ms)
+64: [       OK ] MimicTest.AllQuantumMol (4 ms)
 64: [ RUN      ] MimicTest.TwoQuantumMol
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]:
@@ -257348,15 +257831,15 @@
 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 54 % of the run time was spent in pair search,
+64: NOTE: 17 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.008        0.004      198.6
+64:        Time:        0.000        0.000      181.8
 64:                  (ns/day)    (hour/ns)
-64: Performance:       21.751        1.103
+64: Performance:      483.829        0.050
 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1082146946
+64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to 2124361465
 64: 
 64: Generated 10 of the 10 non-bonded parameter combinations
 64: 
@@ -257365,7 +257848,7 @@
 64: Excluding 2 bonded neighbours molecule type 'SOL'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] MimicTest.TwoQuantumMol (9 ms)
+64: [       OK ] MimicTest.TwoQuantumMol (4 ms)
 64: [ RUN      ] MimicTest.BondCuts
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]:
@@ -257403,15 +257886,15 @@
 64: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms.
 64: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 64: 
-64: NOTE: 38 % of the run time was spent in pair search,
+64: NOTE: 17 % of the run time was spent in pair search,
 64:       you might want to increase nstlist (this has no effect on accuracy)
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.009        0.004      199.0
+64:        Time:        0.001        0.000      190.3
 64:                  (ns/day)    (hour/ns)
-64: Performance:       19.615        1.224
+64: Performance:      286.699        0.084
 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file
-64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -1108870158
+64: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Setting the LD random seed to -740360714
 64: 
 64: Generated 2211 of the 2211 non-bonded parameter combinations
 64: 
@@ -257428,8 +257911,8 @@
 64: Note that mdrun will redetermine rlist based on the actual pair-list setup
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] MimicTest.BondCuts (15 ms)
-64: [----------] 4 tests from MimicTest (47 ms total)
+64: [       OK ] MimicTest.BondCuts (10 ms)
+64: [----------] 4 tests from MimicTest (24 ms total)
 64: 
 64: [----------] 2 tests from WithIntegrator/ImdTest
 64: [ RUN      ] WithIntegrator/ImdTest.ImdCanRun/0
@@ -257467,11 +257950,11 @@
 64: IMD: Pulling from IMD remote is enabled (-imdpull).
 64: IMD: Setting port for connection requests to 0.
 64: IMD: Setting up incoming socket.
-64: IMD: Listening for IMD connection on port 47025.
+64: IMD: Listening for IMD connection on port 59197.
 64: IMD: -imdwait not set, starting simulation.
 64: starting mdrun 'Glycine'
 64: 2 steps,      0.0 ps.
-64: Setting the LD random seed to -68157509
+64: Setting the LD random seed to 2145243263
 64: 
 64: Generated 20503 of the 20503 non-bonded parameter combinations
 64: 
@@ -257492,10 +257975,10 @@
 64: Writing final coordinates.
 64: 
 64:                Core t (s)   Wall t (s)        (%)
-64:        Time:        0.034        0.017      199.3
+64:        Time:        0.001        0.001      188.3
 64:                  (ns/day)    (hour/ns)
-64: Performance:       30.641        0.783
-64: [       OK ] WithIntegrator/ImdTest.ImdCanRun/0 (76 ms)
+64: Performance:      834.675        0.029
+64: [       OK ] WithIntegrator/ImdTest.ImdCanRun/0 (55 ms)
 64: [ RUN      ] WithIntegrator/ImdTest.ImdCanRun/1
 64: 
 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]:
@@ -257528,7 +258011,7 @@
 64: IMD: Pulling from IMD remote is enabled (-imdpull).
 64: IMD: Setting port for connection requests to 0.
 64: IMD: Setting up incoming socket.
-64: IMD: Listening for IMD connection on port 43887.
+64: IMD: Listening for IMD connection on port 35489.
 64: IMD: -imdwait not set, starting simulation.
 64: 
 64: Steepest Descents:
@@ -257544,7 +258027,7 @@
 64: Potential Energy  =  1.1977061e+03
 64: Maximum force     =  1.7794875e+04 on atom 9
 64: Norm of force     =  7.8732895e+03
-64: Setting the LD random seed to -544285569
+64: Setting the LD random seed to 777892107
 64: 
 64: Generated 20503 of the 20503 non-bonded parameter combinations
 64: 
@@ -257553,13 +258036,13 @@
 64: Excluding 3 bonded neighbours molecule type 'Glycine'
 64: 
 64: This run will generate roughly 0 Mb of data
-64: [       OK ] WithIntegrator/ImdTest.ImdCanRun/1 (70 ms)
-64: [----------] 2 tests from WithIntegrator/ImdTest (147 ms total)
+64: [       OK ] WithIntegrator/ImdTest.ImdCanRun/1 (51 ms)
+64: [----------] 2 tests from WithIntegrator/ImdTest (106 ms total)
 64: 
 64: [----------] Global test environment tear-down
-64: [==========] 15 tests from 3 test suites ran. (393 ms total)
+64: [==========] 15 tests from 3 test suites ran. (196 ms total)
 64: [  PASSED  ] 15 tests.
-64/89 Test #64: MdrunModulesTests ............................   Passed    0.64 sec
+64/89 Test #64: MdrunModulesTests ............................   Passed    0.38 sec
 test 65
       Start 65: MdrunIOTests
 
@@ -257590,7 +258073,7 @@
 65: 
 65: 
 65: There were 3 NOTEs
-65: Setting the LD random seed to -269533191
+65: Setting the LD random seed to -222367751
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -257607,7 +258090,7 @@
 65: Note that mdrun will redetermine rlist based on the actual pair-list setup
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] GromppTest.EmptyMdpFileWorks (2 ms)
+65: [       OK ] GromppTest.EmptyMdpFileWorks (6 ms)
 65: [ RUN      ] GromppTest.SimulatedAnnealingWorks
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]:
@@ -257635,7 +258118,7 @@
 65: 
 65: 
 65: There were 3 NOTEs
-65: Setting the LD random seed to -307298310
+65: Setting the LD random seed to -270754467
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -257652,7 +258135,7 @@
 65: Note that mdrun will redetermine rlist based on the actual pair-list setup
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] GromppTest.SimulatedAnnealingWorks (10 ms)
+65: [       OK ] GromppTest.SimulatedAnnealingWorks (4 ms)
 65: [ RUN      ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]:
@@ -257686,7 +258169,7 @@
 65: 
 65: 
 65: There were 3 NOTEs
-65: Setting the LD random seed to 2120936283
+65: Setting the LD random seed to -12979202
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -257703,7 +258186,7 @@
 65: Note that mdrun will redetermine rlist based on the actual pair-list setup
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms)
+65: [       OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (4 ms)
 65: [ RUN      ] GromppTest.DeathTestHandlesNoMaxwarnError
 65: [       OK ] GromppTest.DeathTestHandlesNoMaxwarnError (0 ms)
 65: [ RUN      ] GromppTest.HandlesMaxwarn
@@ -257729,7 +258212,7 @@
 65: There were 2 NOTEs
 65: 
 65: There was 1 WARNING
-65: Setting the LD random seed to 1608251325
+65: Setting the LD random seed to -1745885697
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -257746,7 +258229,7 @@
 65: Note that mdrun will redetermine rlist based on the actual pair-list setup
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] GromppTest.HandlesMaxwarn (2 ms)
+65: [       OK ] GromppTest.HandlesMaxwarn (4 ms)
 65: [ RUN      ] GromppTest.MaxwarnShouldBePositive
 65: [       OK ] GromppTest.MaxwarnShouldBePositive (0 ms)
 65: [ RUN      ] GromppTest.ValidTransformationCoord
@@ -257777,7 +258260,7 @@
 65:        2         3         2       0.613 nm          0.000 nm
 65: 
 65: There were 3 NOTEs
-65: Setting the LD random seed to -9618568
+65: Setting the LD random seed to -1225344513
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -257794,7 +258277,7 @@
 65: Note that mdrun will redetermine rlist based on the actual pair-list setup
 65: 
 65: This run will generate roughly 0 Mb of data
-65: [       OK ] GromppTest.ValidTransformationCoord (11 ms)
+65: [       OK ] GromppTest.ValidTransformationCoord (5 ms)
 65: [ RUN      ] GromppTest.InvalidTransformationCoord
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]:
@@ -257820,7 +258303,7 @@
 65:        1         3         5
 65:        2         3         2       0.613 nm          0.000 nm
 65:        1         3         5
-65:        2         3         2 Setting the LD random seed to 935328191
+65:        2         3         2 Setting the LD random seed to -9978377
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -257835,7 +258318,7 @@
 65: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm
 65: 
 65: Note that mdrun will redetermine rlist based on the actual pair-list setup
-65: [       OK ] GromppTest.InvalidTransformationCoord (3 ms)
+65: [       OK ] GromppTest.InvalidTransformationCoord (4 ms)
 65: [ RUN      ] GromppTest.RejectCRescaleAndAnisotropic
 65: [       OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms)
 65: [----------] 9 tests from GromppTest (32 ms total)
@@ -257865,7 +258348,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 2 steps,      0.0 ps.
-65: Setting the LD random seed to -1678020609
+65: Setting the LD random seed to 2128307447
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -257886,9 +258369,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.040        0.020      199.4
+65:        Time:        0.003        0.002      194.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.865        1.866
+65: Performance:      161.925        0.148
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Setting nsteps to 4
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -257924,14 +258407,11 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 15 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.440        0.220      199.9
+65:        Time:        0.001        0.001      187.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:        1.178       20.374
-65: [       OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (295 ms)
+65: Performance:      451.667        0.053
+65: [       OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (10 ms)
 65: [ RUN      ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts
 65: Generating 1-4 interactions: fudge = 0.5
 65: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -257957,8 +258437,8 @@
 65: starting mdrun 'spc2'
 65: 100 steps,      0.1 ps.
 65: 
-65: Step 0: Run time exceeded 0.000 hours, will terminate the run within 200 steps
-65: Setting the LD random seed to -1090814468
+65: Step 10: Run time exceeded 0.000 hours, will terminate the run within 200 steps
+65: Setting the LD random seed to -204734465
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -257976,13 +258456,15 @@
 65: 
 65: This run will generate roughly 0 Mb of data
 65: 
-65: NOTE: 30 % of the run time was spent in pair search,
+65: Writing final coordinates.
+65: 
+65: NOTE: 38 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.432        0.216      199.9
+65:        Time:        0.006        0.003      197.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:        0.800       30.010
+65: Performance:     3030.902        0.008
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Setting nsteps to 102
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -257997,7 +258479,7 @@
 65:       This can lead to significant performance degradation.
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
-65: 102 steps,      0.1 ps (continuing from step 1,      0.0 ps).
+65: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
 65: Input file:
 65:   Run start step                                     0     
 65:   Run start time                                     0 ps  
@@ -258018,14 +258500,11 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 35 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.136        0.068      199.8
+65:        Time:        0.002        0.001      191.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:      129.499        0.185
-65: [       OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (379 ms)
+65: Performance:      320.981        0.075
+65: [       OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (10 ms)
 65: [ RUN      ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend
 65: Generating 1-4 interactions: fudge = 0.5
 65: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -258050,7 +258529,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 2 steps,      0.0 ps.
-65: Setting the LD random seed to -269226386
+65: Setting the LD random seed to 595065291
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -258071,9 +258550,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.072        0.036      199.7
+65:        Time:        0.001        0.000      186.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.184        3.341
+65: Performance:      540.071        0.044
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Setting nsteps to 4
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -258109,13 +258588,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 44 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.144        0.072      199.9
+65:        Time:        0.001        0.000      191.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:        3.599        6.669
+65: Performance:      537.933        0.045
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Setting nsteps to 6
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -258151,13 +258627,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 23 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.280        0.140      199.9
+65:        Time:        0.001        0.000      192.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:        1.851       12.965
+65: Performance:      548.795        0.044
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Setting nsteps to 8
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -258193,13 +258666,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 14 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.448        0.224      200.0
+65:        Time:        0.001        0.000      192.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        1.157       20.745
+65: Performance:      546.588        0.044
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21
 65: 
@@ -258214,14 +258684,14 @@
 65: starting mdrun 'spc2'
 65: 8 steps,      0.0 ps (continuing from step 8,      0.0 ps).
 65: 
-65: NOTE: 31 % of the run time was spent in pair search,
+65: NOTE: 18 % of the run time was spent in pair search,
 65:       you might want to increase nstlist (this has no effect on accuracy)
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.208        0.104      199.9
+65:        Time:        0.000        0.000      171.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:        0.830       28.904
-65: [       OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (731 ms)
+65: Performance:      598.000        0.040
+65: [       OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (15 ms)
 65: [ RUN      ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile
 65: Generating 1-4 interactions: fudge = 0.5
 65: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -258246,7 +258716,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 2 steps,      0.0 ps.
-65: Setting the LD random seed to -25436423
+65: Setting the LD random seed to -683
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -258267,9 +258737,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.6
+65:        Time:        0.001        0.000      186.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:        8.097        2.964
+65: Performance:      556.379        0.043
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Setting nsteps to 4
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -258305,14 +258775,11 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 38 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.168        0.084      199.8
+65:        Time:        0.001        0.000      187.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:        5.138        4.671
-65: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (256 ms)
+65: Performance:      900.119        0.027
+65: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (7 ms)
 65: [ RUN      ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile
 65: Generating 1-4 interactions: fudge = 0.5
 65: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -258337,7 +258804,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 2 steps,      0.0 ps.
-65: Setting the LD random seed to -4630037
+65: Setting the LD random seed to -94505409
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -258358,9 +258825,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.056        0.028      199.5
+65:        Time:        0.001        0.000      186.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:        9.252        2.594
+65: Performance:      566.821        0.042
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Setting nsteps to 4
 65: Input file:
@@ -258380,7 +258847,7 @@
 65:   Run end step                                       4     
 65:   Run end time                                   0.004 ps  
 65: 
-65: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (80 ms)
+65: [       OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (5 ms)
 65: [ RUN      ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles
 65: Generating 1-4 interactions: fudge = 0.5
 65: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -258405,7 +258872,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc2'
 65: 2 steps,      0.0 ps.
-65: Setting the LD random seed to -1082130769
+65: Setting the LD random seed to -26739473
 65: 
 65: Generated 3 of the 3 non-bonded parameter combinations
 65: 
@@ -258426,9 +258893,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.6
+65:        Time:        0.001        0.000      187.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:        8.103        2.962
+65: Performance:      550.463        0.044
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Setting nsteps to 4
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -258464,15 +258931,12 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 15 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.416        0.208      200.0
+65:        Time:        0.001        0.000      191.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:        1.245       19.276
-65: [       OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (303 ms)
-65: [----------] 6 tests from MdrunTerminationTest (2047 ms total)
+65: Performance:      567.709        0.042
+65: [       OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (7 ms)
+65: [----------] 6 tests from MdrunTerminationTest (57 ms total)
 65: 
 65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks
 65: [ RUN      ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0
@@ -258533,13 +258997,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.016        0.008      198.5
+65:        Time:        0.001        0.001      190.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:      184.052        0.130
+65: Performance:     2010.638        0.012
 65: trr version: GMX_trn_file (single precision)
 65: 
 65: 
-65: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (44 ms)
+65: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (4 ms)
 65: [ RUN      ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]:
@@ -258598,13 +259062,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.008        0.004      198.3
+65:        Time:        0.002        0.001      195.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:      362.175        0.066
+65: Performance:     1538.610        0.016
 65: 
 65: 
-65: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (8 ms)
-65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (52 ms total)
+65: [       OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (4 ms)
+65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (9 ms total)
 65: 
 65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -258686,9 +259150,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.040        0.020      199.4
+65:        Time:        0.001        0.001      192.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       73.610        0.326
+65: Performance:     2025.845        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -258704,13 +259168,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 27 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.240        0.120      199.9
+65:        Time:        0.001        0.001      190.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:        6.476        3.706
+65: Performance:     1393.204        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -258726,17 +259187,14 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 20 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.320        0.160      199.9
+65:        Time:        0.001        0.001      190.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:        4.859        4.940
+65: Performance:     1240.111        0.019
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (403 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -258816,9 +259274,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.012        0.006      197.8
+65:        Time:        0.001        0.001      192.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:      236.283        0.102
+65: Performance:     2092.593        0.011
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -258834,13 +259292,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 17 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.089        0.044      199.8
+65:        Time:        0.001        0.001      190.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       17.518        1.370
+65: Performance:     1308.259        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -258856,17 +259311,14 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.063        0.032      199.7
+65:        Time:        0.001        0.001      190.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.585        0.976
+65: Performance:     1327.428        0.018
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (141 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -258946,9 +259398,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.131        0.066      199.9
+65:        Time:        0.002        0.001      195.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.378        1.072
+65: Performance:     1605.576        0.015
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -258965,9 +259417,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.073        0.037      199.8
+65:        Time:        0.001        0.001      194.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.217        1.131
+65: Performance:     1020.491        0.024
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -258984,13 +259436,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.035      199.7
+65:        Time:        0.001        0.001      191.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.949        1.093
+65: Performance:     1037.040        0.023
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (152 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -259070,9 +259522,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.131        0.066      199.9
+65:        Time:        0.002        0.001      195.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.350        1.074
+65: Performance:     1546.334        0.016
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -259089,9 +259541,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.074        0.037      199.8
+65:        Time:        0.001        0.001      194.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.141        1.135
+65: Performance:     1049.386        0.023
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -259108,13 +259560,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.036      199.7
+65:        Time:        0.001        0.001      191.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.820        1.100
+65: Performance:      993.751        0.024
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (154 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -259183,9 +259635,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.117        0.058      199.8
+65:        Time:        0.001        0.001      193.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.114        0.956
+65: Performance:     1946.475        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -259200,13 +259652,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.7
+65:        Time:        0.001        0.001      191.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.353        0.986
+65: Performance:     1399.181        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -259221,17 +259670,14 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.7
+65:        Time:        0.001        0.001      191.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.338        0.986
+65: Performance:     1220.618        0.020
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (142 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -259302,9 +259748,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.113        0.057      199.8
+65:        Time:        0.001        0.001      192.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.981        0.924
+65: Performance:     2151.797        0.011
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733
 65: 
@@ -259322,9 +259768,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.062        0.031      199.7
+65:        Time:        0.001        0.001      191.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.950        0.962
+65: Performance:     1319.907        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733
 65: 
@@ -259342,13 +259788,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.061        0.031      199.8
+65:        Time:        0.001        0.001      191.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.363        0.946
+65: Performance:     1309.310        0.018
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (137 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -259417,9 +259863,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.113        0.057      199.9
+65:        Time:        0.001        0.001      193.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.916        0.926
+65: Performance:     2073.576        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -259434,13 +259880,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.063        0.031      199.8
+65:        Time:        0.001        0.001      191.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.718        0.971
+65: Performance:     1421.748        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -259455,17 +259898,14 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.063        0.032      199.8
+65:        Time:        0.001        0.001      192.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.683        0.972
+65: Performance:     1162.327        0.021
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (134 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -259536,9 +259976,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.110        0.055      199.9
+65:        Time:        0.001        0.001      192.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       26.630        0.901
+65: Performance:     2045.350        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -259556,9 +259996,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.062        0.031      199.7
+65:        Time:        0.001        0.001      190.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.171        0.953
+65: Performance:     1386.688        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -259576,13 +260016,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.061        0.031      199.7
+65:        Time:        0.001        0.001      185.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.379        0.946
+65: Performance:     1258.777        0.019
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (132 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]:
@@ -259682,9 +260122,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.131        0.065      199.8
+65:        Time:        0.001        0.001      191.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.445        1.069
+65: Performance:     2058.334        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -259701,9 +260141,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.036      199.7
+65:        Time:        0.001        0.001      189.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.833        1.099
+65: Performance:     1286.584        0.019
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -259720,13 +260160,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.036      199.7
+65:        Time:        0.001        0.001      189.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.863        1.098
+65: Performance:     1254.902        0.019
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (159 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]:
@@ -259826,9 +260266,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.131        0.065      199.8
+65:        Time:        0.001        0.001      191.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.430        1.070
+65: Performance:     2056.960        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -259845,9 +260285,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.036      199.7
+65:        Time:        0.001        0.001      188.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.824        1.100
+65: Performance:     1358.389        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -259864,13 +260304,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.036      199.7
+65:        Time:        0.001        0.001      190.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.853        1.098
+65: Performance:     1270.051        0.019
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (159 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (10 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]:
@@ -259970,9 +260410,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.160        0.080      199.9
+65:        Time:        0.002        0.001      195.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.297        1.312
+65: Performance:     1512.173        0.016
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -259989,9 +260429,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.090        0.045      199.9
+65:        Time:        0.001        0.001      193.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       17.317        1.386
+65: Performance:     1052.094        0.023
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -260008,13 +260448,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.086        0.043      199.8
+65:        Time:        0.002        0.001      192.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.118        1.325
+65: Performance:      922.367        0.026
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (187 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (11 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]:
@@ -260114,9 +260554,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.163        0.082      199.9
+65:        Time:        0.002        0.001      191.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.016        1.332
+65: Performance:     1534.394        0.016
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -260133,9 +260573,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.090        0.045      199.9
+65:        Time:        0.001        0.001      194.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       17.302        1.387
+65: Performance:     1029.511        0.023
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -260152,13 +260592,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.086        0.043      199.8
+65:        Time:        0.002        0.001      192.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.132        1.324
+65: Performance:      980.605        0.024
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (188 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (11 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]:
@@ -260245,9 +260685,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.131        0.066      199.8
+65:        Time:        0.001        0.001      191.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.417        1.071
+65: Performance:     2040.607        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -260263,9 +260703,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.036      199.7
+65:        Time:        0.001        0.001      190.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.849        1.098
+65: Performance:     1242.473        0.019
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -260281,13 +260721,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.036      199.7
+65:        Time:        0.001        0.001      190.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.797        1.101
+65: Performance:     1208.407        0.020
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (158 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (11 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]:
@@ -260376,9 +260816,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.128        0.064      199.8
+65:        Time:        0.001        0.001      191.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.991        1.044
+65: Performance:     2041.284        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811
 65: 
@@ -260396,9 +260836,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.070        0.035      199.7
+65:        Time:        0.001        0.001      190.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.339        1.074
+65: Performance:     1308.259        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811
 65: 
@@ -260416,13 +260856,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.069        0.035      199.7
+65:        Time:        0.001        0.001      190.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       22.407        1.071
+65: Performance:     1227.047        0.020
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (157 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (13 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]:
@@ -260509,9 +260949,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.163        0.081      199.9
+65:        Time:        0.002        0.001      192.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.045        1.330
+65: Performance:     1881.672        0.013
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -260527,9 +260967,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.088        0.044      199.8
+65:        Time:        0.001        0.001      191.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       17.601        1.364
+65: Performance:     1270.051        0.019
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -260545,13 +260985,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.088        0.044      199.8
+65:        Time:        0.001        0.001      191.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       17.666        1.359
+65: Performance:     1205.281        0.020
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (192 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (11 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]:
@@ -260640,9 +261080,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.153        0.076      199.9
+65:        Time:        0.001        0.001      192.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       19.248        1.247
+65: Performance:     1928.802        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89
 65: 
@@ -260660,9 +261100,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.084        0.042      199.8
+65:        Time:        0.002        0.001      192.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.578        1.292
+65: Performance:      981.195        0.024
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89
 65: 
@@ -260680,13 +261120,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.084        0.042      199.8
+65:        Time:        0.001        0.001      190.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       18.548        1.294
+65: Performance:     1266.107        0.019
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (179 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (11 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]:
@@ -260832,9 +261272,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.407        0.203      199.9
+65:        Time:        0.004        0.002      196.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.222        3.323
+65: Performance:      667.815        0.036
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -260853,9 +261293,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.219        0.109      199.9
+65:        Time:        0.002        0.001      193.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.107        3.377
+65: Performance:      680.612        0.035
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -260874,13 +261314,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.219        0.109      199.9
+65:        Time:        0.002        0.001      193.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.106        3.378
+65: Performance:      648.666        0.037
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (488 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (26 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]:
@@ -261026,9 +261466,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.412        0.206      199.9
+65:        Time:        0.004        0.002      196.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.130        3.366
+65: Performance:      701.742        0.034
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -261047,9 +261487,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.219        0.110      199.9
+65:        Time:        0.002        0.001      193.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.094        3.383
+65: Performance:      663.849        0.036
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -261068,13 +261508,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.219        0.109      199.9
+65:        Time:        0.002        0.001      192.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.103        3.379
+65: Performance:      676.798        0.035
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (492 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (25 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]:
@@ -261220,9 +261660,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.371        0.185      199.9
+65:        Time:        0.005        0.002      196.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.919        3.031
+65: Performance:      603.684        0.040
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -261241,9 +261681,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.261        0.131      199.9
+65:        Time:        0.002        0.001      193.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:        5.947        4.036
+65: Performance:      621.592        0.039
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -261262,13 +261702,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.255        0.128      199.9
+65:        Time:        0.002        0.001      193.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:        6.098        3.936
+65: Performance:      608.487        0.039
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (501 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (26 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]:
@@ -261414,9 +261854,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.039        0.019      199.3
+65:        Time:        0.005        0.002      196.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       75.956        0.316
+65: Performance:      631.985        0.038
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -261435,9 +261875,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.271        0.136      199.9
+65:        Time:        0.002        0.001      193.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:        5.728        4.190
+65: Performance:      619.584        0.039
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -261456,13 +261896,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.255        0.128      199.9
+65:        Time:        0.003        0.001      193.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:        6.094        3.938
+65: Performance:      588.929        0.041
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (377 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (26 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]:
@@ -261595,9 +262035,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.416        0.208      199.9
+65:        Time:        0.004        0.002      196.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.056        3.401
+65: Performance:      643.471        0.037
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Update groups can not be used for this system because an incompatible virtual site type is used
 65: 
@@ -261615,9 +262055,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.222        0.111      199.9
+65:        Time:        0.002        0.001      193.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.013        3.422
+65: Performance:      644.946        0.037
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Update groups can not be used for this system because an incompatible virtual site type is used
 65: 
@@ -261635,13 +262075,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.221        0.111      199.9
+65:        Time:        0.003        0.001      193.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.023        3.417
+65: Performance:      597.890        0.040
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (512 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (47 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]:
@@ -261776,9 +262216,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.407        0.203      199.9
+65:        Time:        0.004        0.002      196.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.218        3.325
+65: Performance:      655.871        0.037
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841
 65: 
@@ -261798,9 +262238,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.155        0.077      199.9
+65:        Time:        0.002        0.001      193.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       10.050        2.388
+65: Performance:      614.912        0.039
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841
 65: 
@@ -261820,13 +262260,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.217        0.109      199.9
+65:        Time:        0.003        0.001      194.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        7.166        3.349
+65: Performance:      600.975        0.040
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (532 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (112 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]:
@@ -261959,9 +262399,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.656        0.328      200.0
+65:        Time:        0.005        0.003      197.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        4.475        5.363
+65: Performance:      545.330        0.044
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Update groups can not be used for this system because an incompatible virtual site type is used
 65: 
@@ -261979,9 +262419,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.349        0.175      199.9
+65:        Time:        0.003        0.002      195.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        4.452        5.390
+65: Performance:      513.297        0.047
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Update groups can not be used for this system because an incompatible virtual site type is used
 65: 
@@ -261999,13 +262439,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.349        0.175      199.9
+65:        Time:        0.003        0.002      195.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        4.449        5.394
+65: Performance:      498.318        0.048
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (764 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (43 ms)
 65: [ RUN      ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]:
@@ -262140,9 +262580,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.647        0.324      200.0
+65:        Time:        0.005        0.003      197.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        4.537        5.290
+65: Performance:      549.268        0.044
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793
 65: 
@@ -262162,9 +262602,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.344        0.172      199.9
+65:        Time:        0.003        0.001      194.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:        4.518        5.312
+65: Performance:      535.549        0.045
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793
 65: 
@@ -262184,14 +262624,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.345        0.172      199.9
+65:        Time:        0.003        0.002      195.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:        4.512        5.319
+65: Performance:      502.464        0.048
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (772 ms)
-65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (7227 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (60 ms)
+65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (546 ms total)
 65: 
 65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -262305,9 +262745,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.175        0.088      199.8
+65:        Time:        0.003        0.002      194.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.766        1.431
+65: Performance:      920.728        0.026
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -262324,9 +262764,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.096        0.048      199.7
+65:        Time:        0.003        0.002      193.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.226        1.479
+65: Performance:      516.631        0.046
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -262343,13 +262783,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.095        0.048      199.7
+65:        Time:        0.002        0.001      192.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.288        1.474
+65: Performance:      659.420        0.036
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (224 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (24 ms)
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -262461,9 +262901,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.174        0.087      199.8
+65:        Time:        0.004        0.002      194.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.869        1.423
+65: Performance:      763.489        0.031
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -262480,9 +262920,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.096        0.048      199.7
+65:        Time:        0.002        0.001      192.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.190        1.482
+65: Performance:      714.769        0.034
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -262499,13 +262939,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.095        0.048      199.7
+65:        Time:        0.002        0.001      192.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.283        1.474
+65: Performance:      695.266        0.035
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (220 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (24 ms)
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -262617,9 +263057,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.225        0.113      199.9
+65:        Time:        0.005        0.002      197.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.030        1.842
+65: Performance:      597.478        0.040
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -262636,9 +263076,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.124        0.062      199.9
+65:        Time:        0.003        0.001      196.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.577        1.908
+65: Performance:      518.767        0.046
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -262655,13 +263095,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.118        0.059      199.7
+65:        Time:        0.003        0.002      193.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.202        1.818
+65: Performance:      480.550        0.050
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (267 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (26 ms)
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -262773,9 +263213,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.225        0.113      199.9
+65:        Time:        0.005        0.002      197.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.039        1.841
+65: Performance:      594.250        0.040
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -262792,9 +263232,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.124        0.062      199.9
+65:        Time:        0.003        0.001      196.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.546        1.913
+65: Performance:      538.200        0.045
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -262811,13 +263251,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.118        0.059      199.7
+65:        Time:        0.003        0.001      192.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.192        1.819
+65: Performance:      519.346        0.046
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (270 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (25 ms)
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -262916,9 +263356,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.182        0.091      199.8
+65:        Time:        0.003        0.002      194.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.165        1.485
+65: Performance:      865.252        0.028
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -262934,9 +263374,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.099        0.049      199.8
+65:        Time:        0.003        0.002      194.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       15.740        1.525
+65: Performance:      477.874        0.050
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -262951,17 +263391,14 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.041        0.020      199.3
+65:        Time:        0.002        0.001      193.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       38.042        0.631
+65: Performance:      620.173        0.039
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (222 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (46 ms)
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -263062,9 +263499,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.173        0.086      199.8
+65:        Time:        0.003        0.002      194.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.982        1.413
+65: Performance:      903.048        0.027
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806
 65: 
@@ -263082,9 +263519,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.094        0.047      199.7
+65:        Time:        0.003        0.002      194.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.468        1.457
+65: Performance:      486.790        0.049
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806
 65: 
@@ -263102,13 +263539,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.093        0.047      199.7
+65:        Time:        0.002        0.001      192.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       16.626        1.444
+65: Performance:      652.951        0.037
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (354 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (157 ms)
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -263207,9 +263644,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.223        0.112      199.9
+65:        Time:        0.003        0.002      195.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.149        1.825
+65: Performance:      822.180        0.029
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -263225,9 +263662,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.121        0.061      199.8
+65:        Time:        0.003        0.002      194.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       12.829        1.871
+65: Performance:      461.575        0.052
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -263243,13 +263680,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      192.2
+65:        Time:        0.002        0.001      193.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:      649.311        0.037
+65: Performance:      606.338        0.040
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (228 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (39 ms)
 65: [ RUN      ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -263350,9 +263787,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.214        0.107      199.9
+65:        Time:        0.003        0.002      195.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.714        1.750
+65: Performance:      845.075        0.028
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843
 65: 
@@ -263370,9 +263807,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.116        0.058      199.8
+65:        Time:        0.003        0.002      194.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.382        1.794
+65: Performance:      455.452        0.053
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843
 65: 
@@ -263390,14 +263827,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.116        0.058      199.8
+65:        Time:        0.003        0.001      193.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       13.444        1.785
+65: Performance:      592.567        0.041
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (288 ms)
-65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (2077 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (46 ms)
+65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (391 ms total)
 65: 
 65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -263468,9 +263905,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.081        0.041      199.7
+65:        Time:        0.001        0.001      191.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       36.148        0.664
+65: Performance:     2107.627        0.011
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -263485,13 +263922,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.6
+65:        Time:        0.001        0.001      189.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.232        0.990
+65: Performance:     1394.395        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -263506,17 +263940,14 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.7
+65:        Time:        0.001        0.001      189.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.291        0.988
+65: Performance:     1336.129        0.018
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (124 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms)
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -263587,9 +264018,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.056        0.028      199.6
+65:        Time:        0.001        0.001      191.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       52.645        0.456
+65: Performance:     2071.484        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -263607,9 +264038,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      192.8
+65:        Time:        0.001        0.001      189.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:      642.279        0.037
+65: Performance:     1443.776        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -263627,13 +264058,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.062        0.031      199.6
+65:        Time:        0.001        0.001      185.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.905        0.964
+65: Performance:     1325.271        0.018
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (77 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms)
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -263712,9 +264143,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.114        0.057      199.8
+65:        Time:        0.001        0.001      192.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       25.672        0.935
+65: Performance:     2115.589        0.011
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -263729,13 +264160,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.064        0.032      199.7
+65:        Time:        0.001        0.001      189.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.291        0.988
+65: Performance:     1374.417        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -263751,13 +264179,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.009        0.004      197.2
+65:        Time:        0.001        0.001      189.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:      173.391        0.138
+65: Performance:     1343.836        0.018
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (109 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (9 ms)
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -263838,9 +264266,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.111        0.056      199.8
+65:        Time:        0.001        0.001      191.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       26.436        0.908
+65: Performance:     2152.548        0.011
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -263858,9 +264286,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.062        0.031      199.6
+65:        Time:        0.001        0.001      189.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.985        0.961
+65: Performance:     1471.792        0.016
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -263878,13 +264306,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.062        0.031      199.6
+65:        Time:        0.001        0.001      190.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:       24.957        0.962
+65: Performance:     1286.584        0.019
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (136 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms)
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -263953,9 +264381,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.036      199.8
+65:        Time:        0.002        0.001      195.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       41.180        0.583
+65: Performance:     1595.182        0.015
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -263970,13 +264398,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 19 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.018        0.009      199.2
+65:        Time:        0.001        0.001      194.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       84.997        0.282
+65: Performance:     1028.537        0.023
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -263992,13 +264417,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.071        0.036      199.7
+65:        Time:        0.002        0.001      190.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.793        1.101
+65: Performance:      947.832        0.025
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (96 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms)
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -264069,9 +264494,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.001      195.4
+65:        Time:        0.002        0.001      194.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1116.050        0.022
+65: Performance:     1663.676        0.014
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -264089,9 +264514,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.072        0.036      199.8
+65:        Time:        0.001        0.001      193.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.610        1.111
+65: Performance:     1005.392        0.024
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -264109,13 +264534,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.040        0.020      199.4
+65:        Time:        0.001        0.001      190.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:       38.848        0.618
+65: Performance:      999.231        0.024
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (70 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (10 ms)
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]:
@@ -264184,9 +264609,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.070        0.035      199.8
+65:        Time:        0.002        0.001      195.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       42.193        0.569
+65: Performance:     1431.032        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -264202,9 +264627,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.002      196.3
+65:        Time:        0.002        0.001      195.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:      441.936        0.054
+65: Performance:      799.777        0.030
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -264220,13 +264645,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.039        0.019      199.3
+65:        Time:        0.002        0.001      191.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:       40.088        0.599
+65: Performance:      929.200        0.026
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (70 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (11 ms)
 65: [ RUN      ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]:
@@ -264297,9 +264722,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.147        0.074      199.9
+65:        Time:        0.002        0.001      194.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       19.927        1.204
+65: Performance:     1430.036        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -264317,9 +264742,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.072        0.036      199.8
+65:        Time:        0.002        0.001      193.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       21.695        1.106
+65: Performance:      968.089        0.025
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738
 65: 
@@ -264337,14 +264762,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.043        0.022      199.4
+65:        Time:        0.002        0.001      190.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:       36.159        0.664
+65: Performance:      915.635        0.026
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (150 ms)
-65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (836 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms)
+65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (85 ms total)
 65: 
 65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -264426,9 +264851,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.001      190.3
+65:        Time:        0.001        0.001      190.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:     2089.045        0.011
+65: Performance:     1964.475        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -264445,9 +264870,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.001      188.5
+65:        Time:        0.001        0.001      188.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1342.730        0.018
+65: Performance:     1365.783        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -264464,13 +264889,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.001      189.6
+65:        Time:        0.001        0.001      189.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1251.051        0.019
+65: Performance:     1307.211        0.018
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms)
 65: [ RUN      ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -264550,9 +264975,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.004        0.002      196.8
+65:        Time:        0.002        0.001      195.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:      757.574        0.032
+65: Performance:     1556.885        0.015
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -264569,9 +264994,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      194.7
+65:        Time:        0.002        0.001      194.3
 65:                  (ns/day)    (hour/ns)
-65: Performance:      848.684        0.028
+65: Performance:      977.079        0.025
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -264588,14 +265013,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      190.7
+65:        Time:        0.002        0.001      191.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:      953.931        0.025
+65: Performance:      989.230        0.024
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (14 ms)
-65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (26 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms)
+65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (21 ms total)
 65: 
 65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -264666,9 +265091,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.001      193.5
+65:        Time:        0.001        0.001      190.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1077.215        0.022
+65: Performance:     1983.449        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -264684,9 +265109,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.001      189.2
+65:        Time:        0.001        0.001      189.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1244.844        0.019
+65: Performance:     1353.877        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -264702,13 +265127,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.039        0.019      199.6
+65:        Time:        0.001        0.001      190.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       39.964        0.601
+65: Performance:     1206.619        0.020
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (33 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms)
 65: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -264777,9 +265202,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      193.8
+65:        Time:        0.001        0.001      191.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1281.855        0.019
+65: Performance:     1923.983        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -264795,9 +265220,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.034        0.017      199.5
+65:        Time:        0.001        0.001      189.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:       46.161        0.520
+65: Performance:     1300.954        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -264813,13 +265238,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.002      194.4
+65:        Time:        0.001        0.001      190.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:      438.726        0.055
+65: Performance:     1204.391        0.020
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (32 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms)
 65: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]:
@@ -264898,9 +265323,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.001      190.5
+65:        Time:        0.001        0.001      191.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:     2100.441        0.011
+65: Performance:     2054.216        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -264916,9 +265341,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.001      188.6
+65:        Time:        0.001        0.001      188.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1394.992        0.017
+65: Performance:     1364.640        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -264934,13 +265359,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      192.6
+65:        Time:        0.001        0.001      189.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:      738.897        0.032
+65: Performance:     1308.259        0.018
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms)
 65: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]:
@@ -265019,9 +265444,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.008        0.004      197.5
+65:        Time:        0.001        0.001      191.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:      384.725        0.062
+65: Performance:     2037.233        0.012
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -265037,9 +265462,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.001      189.8
+65:        Time:        0.001        0.001      188.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1150.032        0.021
+65: Performance:     1376.737        0.017
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -265055,13 +265480,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.001      191.0
+65:        Time:        0.001        0.001      191.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1137.597        0.021
+65: Performance:     1056.182        0.023
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (13 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms)
 65: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]:
@@ -265129,13 +265554,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 24 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.014        0.007      199.0
+65:        Time:        0.002        0.001      194.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:      206.544        0.116
+65: Performance:     1540.919        0.016
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -265151,9 +265573,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.036        0.018      199.6
+65:        Time:        0.002        0.001      194.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       42.626        0.563
+65: Performance:      964.082        0.025
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -265169,13 +265591,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.059        0.030      199.5
+65:        Time:        0.002        0.001      190.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:       26.108        0.919
+65: Performance:      955.608        0.025
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (67 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (10 ms)
 65: [ RUN      ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]:
@@ -265244,9 +265666,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.001      195.9
+65:        Time:        0.002        0.001      195.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1104.643        0.022
+65: Performance:     1509.949        0.016
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -265262,9 +265684,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      194.3
+65:        Time:        0.002        0.001      194.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:      984.452        0.024
+65: Performance:      943.445        0.025
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -265280,9 +265702,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      190.7
+65:        Time:        0.002        0.001      190.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:      917.180        0.026
+65: Performance:      940.182        0.026
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file
@@ -265357,9 +265779,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.001      196.4
+65:        Time:        0.002        0.001      195.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1046.830        0.023
+65: Performance:     1311.881        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -265374,13 +265796,10 @@
 65: 
 65: Writing final coordinates.
 65: 
-65: NOTE: 10 % of the run time was spent in pair search,
-65:       you might want to increase nstlist (this has no effect on accuracy)
-65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.034        0.017      199.6
+65:        Time:        0.002        0.001      194.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:       46.041        0.521
+65: Performance:      927.878        0.026
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -265396,14 +265815,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      190.3
+65:        Time:        0.002        0.001      190.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:      753.231        0.032
+65: Performance:      885.793        0.027
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (30 ms)
-65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (201 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms)
+65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (75 ms total)
 65: 
 65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -265474,9 +265893,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.006        0.003      197.1
+65:        Time:        0.003        0.001      195.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:      491.628        0.049
+65: Performance:     1038.886        0.023
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -265492,9 +265911,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.001      194.6
+65:        Time:        0.002        0.001      194.5
 65:                  (ns/day)    (hour/ns)
-65: Performance:      536.253        0.045
+65: Performance:      774.517        0.031
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -265510,14 +265929,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.002      192.1
+65:        Time:        0.002        0.001      191.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:      482.898        0.050
+65: Performance:      743.106        0.032
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (15 ms)
-65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (15 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms)
+65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (12 ms total)
 65: 
 65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -265617,9 +266036,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      190.3
+65:        Time:        0.002        0.001      190.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1718.916        0.014
+65: Performance:     1745.705        0.014
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -265636,9 +266055,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.001      188.7
+65:        Time:        0.001        0.001      188.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1160.260        0.021
+65: Performance:     1163.987        0.021
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -265655,13 +266074,13 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.001      188.7
+65:        Time:        0.001        0.001      189.4
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1090.435        0.022
+65: Performance:     1082.473        0.022
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (14 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms)
 65: [ RUN      ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
@@ -265759,9 +266178,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.001      195.3
+65:        Time:        0.002        0.001      194.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:     1069.548        0.022
+65: Performance:     1326.856        0.018
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -265778,9 +266197,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      193.5
+65:        Time:        0.002        0.001      193.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:      894.539        0.027
+65: Performance:      817.211        0.029
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Can not increase nstlist because an NVE ensemble is used
 65: Using 1 MPI process
@@ -265797,18 +266216,18 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      192.1
+65:        Time:        0.002        0.001      191.1
 65:                  (ns/day)    (hour/ns)
-65: Performance:      691.727        0.035
+65: Performance:      866.266        0.028
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (14 ms)
-65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (28 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms)
+65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (24 ms total)
 65: 
 65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0
-65: Setting the AWH bias MC random seed to 2139091323
+65: Setting the AWH bias MC random seed to 527531503
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]:
 65:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -265839,7 +266258,7 @@
 65:        3         1         0     158.667 deg          0.000 deg
 65: 
 65: There were 3 NOTEs
-65: Setting the AWH bias MC random seed to -168431649
+65: Setting the AWH bias MC random seed to -148116097
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]:
 65:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -265919,9 +266338,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.004        0.002      192.8
+65:        Time:        0.004        0.002      194.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:      752.945        0.032
+65: Performance:      705.438        0.034
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -265937,9 +266356,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.002      191.5
+65:        Time:        0.002        0.001      190.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:      480.762        0.050
+65: Performance:      633.791        0.038
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -265955,15 +266374,15 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.002        0.001      190.0
+65:        Time:        0.003        0.001      191.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:      610.195        0.039
+65: Performance:      572.694        0.042
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (34 ms)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (33 ms)
 65: [ RUN      ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1
-65: Setting the AWH bias MC random seed to -143262469
+65: Setting the AWH bias MC random seed to 1842705338
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
 65:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -265994,7 +266413,7 @@
 65:        3         1         0     158.667 deg          0.000 deg
 65: 
 65: There were 3 NOTEs
-65: Setting the AWH bias MC random seed to 736546805
+65: Setting the AWH bias MC random seed to -872497197
 65: 
 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]:
 65:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -266074,9 +266493,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.004        0.002      191.8
+65:        Time:        0.004        0.002      194.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:      697.373        0.034
+65: Performance:      673.583        0.036
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -266092,9 +266511,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.002      190.9
+65:        Time:        0.003        0.001      190.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:      516.795        0.046
+65: Performance:      591.600        0.041
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -266110,14 +266529,14 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.003        0.001      191.2
+65:        Time:        0.003        0.001      191.7
 65:                  (ns/day)    (hour/ns)
-65: Performance:      529.033        0.045
+65: Performance:      536.694        0.045
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file
-65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms)
-65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (69 ms total)
+65: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Last energy frame read 2 time    0.008         
Reading energy frame      0 time    0.008         
Reading energy frame      1 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      2 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 2 time    0.016         [       OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (33 ms)
+65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (66 ms total)
 65: 
 65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact
 65: [ RUN      ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0
@@ -266210,9 +266629,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.007        0.004      198.0
+65:        Time:        0.006        0.003      197.9
 65:                  (ns/day)    (hour/ns)
-65: Performance:      404.053        0.059
+65: Performance:      448.206        0.054
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -266228,9 +266647,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.002      197.2
+65:        Time:        0.006        0.003      197.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:      318.941        0.075
+65: Performance:      275.767        0.087
 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 65: Using 1 MPI process
 65: Using 2 OpenMP threads 
@@ -266246,9 +266665,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.005        0.003      193.1
+65:        Time:        0.004        0.002      193.6
 65:                  (ns/day)    (hour/ns)
-65: Performance:      289.421        0.083
+65: Performance:      338.751        0.071
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file
@@ -266284,7 +266703,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc-and-methanol'
 65: 1 steps,      0.0 ps.
-65: Setting the LD random seed to -554721473
+65: Setting the LD random seed to 939261422
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -266309,9 +266728,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.000      185.0
+65:        Time:        0.001        0.000      184.8
 65:                  (ns/day)    (hour/ns)
-65: Performance:      368.280        0.065
+65: Performance:      379.265        0.063
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/0 (4 ms)
 65: [ RUN      ] Checking/InitialConstraintsTest.Works/1
@@ -266342,7 +266761,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc-and-methanol'
 65: 1 steps,      0.0 ps.
-65: Setting the LD random seed to -33652821
+65: Setting the LD random seed to -268593914
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -266367,9 +266786,9 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.001      191.8
+65:        Time:        0.001        0.001      192.0
 65:                  (ns/day)    (hour/ns)
-65: Performance:      272.267        0.088
+65: Performance:      274.744        0.087
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/1 (4 ms)
 65: [ RUN      ] Checking/InitialConstraintsTest.Works/2
@@ -266406,7 +266825,7 @@
 65:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 65: starting mdrun 'spc-and-methanol'
 65: 1 steps,      0.0 ps.
-65: Setting the LD random seed to -84156057
+65: Setting the LD random seed to -134355208
 65: 
 65: Generated 8 of the 10 non-bonded parameter combinations
 65: 
@@ -266431,17 +266850,17 @@
 65: Writing final coordinates.
 65: 
 65:                Core t (s)   Wall t (s)        (%)
-65:        Time:        0.001        0.001      185.2
+65:        Time:        0.001        0.000      185.2
 65:                  (ns/day)    (hour/ns)
-65: Performance:      335.389        0.072
+65: Performance:      359.690        0.067
 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file
 65: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         [       OK ] Checking/InitialConstraintsTest.Works/2 (4 ms)
-65: [----------] 3 tests from Checking/InitialConstraintsTest (13 ms total)
+65: [----------] 3 tests from Checking/InitialConstraintsTest (12 ms total)
 65: 
 65: [----------] Global test environment tear-down
-65: [==========] 76 tests from 13 test suites ran. (12739 ms total)
+65: [==========] 76 tests from 13 test suites ran. (1437 ms total)
 65: [  PASSED  ] 76 tests.
-65/89 Test #65: MdrunIOTests .................................   Passed   12.93 sec
+65/89 Test #65: MdrunIOTests .................................   Passed    1.63 sec
 test 66
       Start 66: MdrunTestsOneRank
 
@@ -266452,7 +266871,7 @@
 66: [----------] Global test environment set-up.
 66: [----------] 1 test from CompelTest
 66: [ RUN      ] CompelTest.SwapCanRun
-66: Setting the LD random seed to -637583031
+66: Setting the LD random seed to -75989013
 66: 
 66: Generated 330891 of the 330891 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
@@ -266491,6 +266910,12 @@
 66: 
 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K
 66: 
+66: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]:
 66:   Removing center of mass motion in the presence of position restraints
 66:   might cause artifacts. When you are using position restraints to
@@ -266503,15 +266928,9 @@
 66: 
 66: 
 66: 
-66: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: There were 2 NOTEs
 66: 
 66: This run will generate roughly 1 Mb of data
-66: 
-66: There were 2 NOTEs
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Update groups can not be used for this system because there are three or more consecutively coupled constraints
 66: 
@@ -266538,7 +266957,7 @@
 66:                Core t (s)   Wall t (s)        (%)
 66:        Time:        0.267        0.134      199.9
 66:                  (ns/day)    (hour/ns)
-66: Performance:        9.688        2.477
+66: Performance:        9.703        2.474
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps
 66: 
@@ -266560,10 +266979,6 @@
 66: 4 steps,      0.0 ps (continuing from step 2,      0.0 ps).
 66: 
 66: Writing final coordinates.
-66: [       OK ] CompelTest.SwapCanRun (479 ms)
-66: [----------] 1 test from CompelTest (479 ms total)
-66: 
-66: [----------] 6 tests from BondedInteractionsTest
 66: 
 66: NOTE: 24 % of the run time was spent in pair search,
 66:       you might want to increase nstlist (this has no effect on accuracy)
@@ -266571,18 +266986,22 @@
 66:                Core t (s)   Wall t (s)        (%)
 66:        Time:        0.195        0.098      199.9
 66:                  (ns/day)    (hour/ns)
-66: Performance:       13.278        1.807
-66: [ RUN      ] BondedInteractionsTest.NormalBondWorks
-66: Setting the LD random seed to 2080178110
-66: 
-66: Generated 3 of the 3 non-bonded parameter combinations
+66: Performance:       13.283        1.807
+66: [       OK ] CompelTest.SwapCanRun (506 ms)
+66: [----------] 1 test from CompelTest (506 ms total)
 66: 
-66: Excluding 3 bonded neighbours molecule type 'butane'
+66: [----------] 6 tests from BondedInteractionsTest
+66: [ RUN      ] BondedInteractionsTest.NormalBondWorks
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]:
 66:   For a correct single-point energy evaluation with nsteps = 0, use
 66:   continuation = yes to avoid constraining the input coordinates.
 66: 
+66: Setting the LD random seed to -673264906
+66: 
+66: Generated 3 of the 3 non-bonded parameter combinations
+66: 
+66: Excluding 3 bonded neighbours molecule type 'butane'
 66: 
 66: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]:
 66:   In moleculetype 'butane' 2 atoms are not bound by a potential or
@@ -266603,8 +267022,6 @@
 66: There were 3 NOTEs
 66: 
 66: This run will generate roughly 0 Mb of data
-66: [       OK ] BondedInteractionsTest.NormalBondWorks (3 ms)
-66: [ RUN      ] BondedInteractionsTest.TabulatedBondWorks
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -266622,15 +267039,17 @@
 66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.000        0.000      188.0
+66:        Time:        0.000        0.000      187.1
 66:                  (ns/day)    (hour/ns)
-66: Performance:      474.330        0.051
+66: Performance:      449.056        0.053
+66: [       OK ] BondedInteractionsTest.NormalBondWorks (3 ms)
+66: [ RUN      ] BondedInteractionsTest.TabulatedBondWorks
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]:
 66:   For a correct single-point energy evaluation with nsteps = 0, use
 66:   continuation = yes to avoid constraining the input coordinates.
 66: 
-66: Setting the LD random seed to 771432447
+66: Setting the LD random seed to -149952802
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
@@ -266644,8 +267063,6 @@
 66:   molecules in the same moleculetype definition by mistake. Run with -v to
 66:   get information for each atom.
 66: 
-66: 
-66: This run will generate roughly 0 Mb of data
 66: Number of degrees of freedom in T-Coupling group rest is 9.00
 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 66: 
@@ -266654,6 +267071,8 @@
 66:   buffer of 10%. Check your energy drift!
 66: 
 66: 
+66: This run will generate roughly 0 Mb of data
+66: 
 66: There were 3 NOTEs
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
@@ -266668,16 +267087,16 @@
 66: Reading frames from gro file 'A single butane', 4 atoms.
 66: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 66: 
-66: NOTE: 17 % of the run time was spent in pair search,
+66: NOTE: 19 % of the run time was spent in pair search,
 66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.000        0.000      189.5
+66:        Time:        0.000        0.000      187.2
 66:                  (ns/day)    (hour/ns)
-66: Performance:      358.445        0.067
-66: [       OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms)
+66: Performance:      454.690        0.053
+66: [       OK ] BondedInteractionsTest.TabulatedBondWorks (3 ms)
 66: [ RUN      ] BondedInteractionsTest.NormalAngleWorks
-66: Setting the LD random seed to 534699709
+66: Setting the LD random seed to 1719594937
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]:
 66:   For a correct single-point energy evaluation with nsteps = 0, use
@@ -266686,6 +267105,8 @@
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
+66: Excluding 3 bonded neighbours molecule type 'butane'
+66: 
 66: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]:
 66:   In moleculetype 'butane' 4 atoms are not bound by a potential or
 66:   constraint to any other atom in the same moleculetype. Although
@@ -266702,11 +267123,9 @@
 66:   buffer of 10%. Check your energy drift!
 66: 
 66: 
-66: There were 3 NOTEs
-66: 
-66: Excluding 3 bonded neighbours molecule type 'butane'
-66: 
 66: This run will generate roughly 0 Mb of data
+66: 
+66: There were 3 NOTEs
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -266719,21 +267138,26 @@
 66: 
 66: Reading frames from gro file 'A single butane', 4 atoms.
 66: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
-66: [       OK ] BondedInteractionsTest.NormalAngleWorks (3 ms)
-66: [ RUN      ] BondedInteractionsTest.TabulatedAngleWorks
 66: 
-66: NOTE: 16 % of the run time was spent in pair search,
+66: NOTE: 20 % of the run time was spent in pair search,
 66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.000        0.000      187.4
+66:        Time:        0.000        0.000      186.4
 66:                  (ns/day)    (hour/ns)
-66: Performance:      385.519        0.062
+66: Performance:      464.005        0.052
+66: [       OK ] BondedInteractionsTest.NormalAngleWorks (3 ms)
+66: [ RUN      ] BondedInteractionsTest.TabulatedAngleWorks
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]:
 66:   For a correct single-point energy evaluation with nsteps = 0, use
 66:   continuation = yes to avoid constraining the input coordinates.
 66: 
+66: Setting the LD random seed to -302792841
+66: 
+66: Generated 3 of the 3 non-bonded parameter combinations
+66: 
+66: Excluding 3 bonded neighbours molecule type 'butane'
 66: 
 66: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]:
 66:   In moleculetype 'butane' 4 atoms are not bound by a potential or
@@ -266744,11 +267168,6 @@
 66:   get information for each atom.
 66: 
 66: Number of degrees of freedom in T-Coupling group rest is 9.00
-66: Setting the LD random seed to 2147459066
-66: 
-66: Generated 3 of the 3 non-bonded parameter combinations
-66: 
-66: Excluding 3 bonded neighbours molecule type 'butane'
 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 66: 
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]:
@@ -266756,9 +267175,9 @@
 66:   buffer of 10%. Check your energy drift!
 66: 
 66: 
-66: There were 3 NOTEs
-66: 
 66: This run will generate roughly 0 Mb of data
+66: 
+66: There were 3 NOTEs
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -266786,7 +267205,7 @@
 66:   For a correct single-point energy evaluation with nsteps = 0, use
 66:   continuation = yes to avoid constraining the input coordinates.
 66: 
-66: Setting the LD random seed to -312608835
+66: Setting the LD random seed to -537133461
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
@@ -266828,12 +267247,12 @@
 66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.000        0.000      186.8
+66:        Time:        0.000        0.000      186.4
 66:                  (ns/day)    (hour/ns)
-66: Performance:      450.171        0.053
+66: Performance:      473.091        0.051
 66: [       OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms)
 66: [ RUN      ] BondedInteractionsTest.TabulatedDihedralWorks
-66: Setting the LD random seed to -88080388
+66: Setting the LD random seed to 1592719327
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]:
 66:   For a correct single-point energy evaluation with nsteps = 0, use
@@ -266844,8 +267263,6 @@
 66: 
 66: Excluding 3 bonded neighbours molecule type 'butane'
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]:
 66:   In moleculetype 'butane' 4 atoms are not bound by a potential or
 66:   constraint to any other atom in the same moleculetype. Although
@@ -266862,6 +267279,8 @@
 66:   buffer of 10%. Check your energy drift!
 66: 
 66: 
+66: This run will generate roughly 0 Mb of data
+66: 
 66: There were 3 NOTEs
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
@@ -266876,15 +267295,15 @@
 66: Reading frames from gro file 'A single butane', 4 atoms.
 66: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 66: 
-66: NOTE: 20 % of the run time was spent in pair search,
+66: NOTE: 19 % of the run time was spent in pair search,
 66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.000        0.000      187.5
+66:        Time:        0.000        0.000      186.3
 66:                  (ns/day)    (hour/ns)
-66: Performance:      453.552        0.053
+66: Performance:      478.716        0.050
 66: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (3 ms)
-66: [----------] 6 tests from BondedInteractionsTest (22 ms total)
+66: [----------] 6 tests from BondedInteractionsTest (21 ms total)
 66: 
 66: [----------] 2 tests from BoxDeformationTest
 66: [ RUN      ] BoxDeformationTest.flowDoesNotAffectEkin
@@ -266902,21 +267321,21 @@
 66:   For a correct single-point energy evaluation with nsteps = 0, use
 66:   continuation = yes to avoid constraining the input coordinates.
 66: 
-66: Setting the LD random seed to 2130623447
+66: Setting the LD random seed to -264833
 66: 
 66: Generated 1 of the 1 non-bonded parameter combinations
 66: 
 66: Excluding 1 bonded neighbours molecule type 'Argon'
 66: 
-66: Setting gen_seed to -201353257
+66: Setting gen_seed to -591505411
 66: 
 66: Velocities were taken from a Maxwell distribution at 0 K
 66: Number of degrees of freedom in T-Coupling group rest is 33.00
 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -266928,15 +267347,15 @@
 66: starting mdrun 'Argon'
 66: 0 steps,      0.0 ps.
 66: 
-66: NOTE: 21 % of the run time was spent in pair search,
+66: NOTE: 24 % of the run time was spent in pair search,
 66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.000        0.000      173.2
+66:        Time:        0.000        0.000      166.3
 66:                  (ns/day)    (hour/ns)
-66: Performance:      816.189        0.029
+66: Performance:      999.691        0.024
 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file
-66: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms)
+66: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms)
 66: [ RUN      ] BoxDeformationTest.EnergiesWithinTolerances
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]:
@@ -266947,7 +267366,7 @@
 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (10)
 66: 
-66: Setting the LD random seed to -1616925698
+66: Setting the LD random seed to -335806469
 66: 
 66: Generated 330891 of the 330891 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
@@ -266981,24 +267400,24 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.054        0.027      199.7
+66:        Time:        0.055        0.027      199.7
 66:                  (ns/day)    (hour/ns)
-66: Performance:      133.454        0.180
-66: [       OK ] BoxDeformationTest.EnergiesWithinTolerances (1300 ms)
-66: [----------] 2 tests from BoxDeformationTest (1304 ms total)
+66: Performance:      132.281        0.181
+66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file
+66: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (1322 ms)
+66: [----------] 2 tests from BoxDeformationTest (1326 ms total)
 66: 
 66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest
-66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file
-66: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0
-66: Setting the LD random seed to -906645634
+66: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 66:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 66:   < 0
 66: 
+66: Setting the LD random seed to 2129263087
+66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Generated 2211 of the 2211 non-bonded parameter combinations
-66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Generated 2211 of the 2211 1-4 parameter combinations
 66: 
@@ -267010,8 +267429,6 @@
 66:   For energy conservation with LINCS, lincs_iter should be 2 or larger.
 66: 
 66: 
-66: Number of degrees of freedom in T-Coupling group rest is 54.00
-66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 66: 
 66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
 66: Calculating fourier grid dimensions for X Y Z
@@ -267020,6 +267437,8 @@
 66: Estimate for the relative computational load of the PME mesh part: 0.95
 66: 
 66: This run will generate roughly 0 Mb of data
+66: Number of degrees of freedom in T-Coupling group rest is 54.00
+66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 66: 
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 66:   The optimal PME mesh load for parallel simulations is below 0.5
@@ -267043,15 +267462,15 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.004        0.002      196.4
+66:        Time:        0.005        0.002      196.4
 66:                  (ns/day)    (hour/ns)
-66: Performance:      188.901        0.127
-66: Setting the LD random seed to -85466115
+66: Performance:      180.616        0.133
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 66:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 66:   < 0
 66: 
+66: Setting the LD random seed to -805307013
 66: 
 66: Generated 2211 of the 2211 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
@@ -267066,8 +267485,6 @@
 66:   For energy conservation with LINCS, lincs_iter should be 2 or larger.
 66: 
 66: 
-66: Number of degrees of freedom in T-Coupling group rest is 54.00
-66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 66: 
 66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
 66: Calculating fourier grid dimensions for X Y Z
@@ -267075,6 +267492,10 @@
 66: 
 66: Estimate for the relative computational load of the PME mesh part: 0.95
 66: 
+66: This run will generate roughly 0 Mb of data
+66: Number of degrees of freedom in T-Coupling group rest is 54.00
+66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
+66: 
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 66:   The optimal PME mesh load for parallel simulations is below 0.5
 66:   and for highly parallel simulations between 0.25 and 0.33,
@@ -267082,8 +267503,6 @@
 66: 
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
@@ -267099,9 +267518,9 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.004        0.002      195.7
+66:        Time:        0.004        0.002      194.5
 66:                  (ns/day)    (hour/ns)
-66: Performance:      217.415        0.110
+66: Performance:      225.590        0.106
 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
 66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (single precision)
@@ -267109,17 +267528,17 @@
 66: 
 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (26128 ms)
+66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23206 ms)
 66: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1
-66: Setting the LD random seed to -3291717
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 66:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 66:   < 0
 66: 
+66: Setting the LD random seed to -33898513
+66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Generated 2211 of the 2211 non-bonded parameter combinations
-66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Generated 2211 of the 2211 1-4 parameter combinations
 66: 
@@ -267131,8 +267550,6 @@
 66:   For energy conservation with LINCS, lincs_iter should be 2 or larger.
 66: 
 66: 
-66: Number of degrees of freedom in T-Coupling group rest is 54.00
-66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 66: 
 66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
 66: Calculating fourier grid dimensions for X Y Z
@@ -267140,6 +267557,10 @@
 66: 
 66: Estimate for the relative computational load of the PME mesh part: 0.95
 66: 
+66: This run will generate roughly 0 Mb of data
+66: Number of degrees of freedom in T-Coupling group rest is 54.00
+66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
+66: 
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 66:   The optimal PME mesh load for parallel simulations is below 0.5
 66:   and for highly parallel simulations between 0.25 and 0.33,
@@ -267147,8 +267568,6 @@
 66: 
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
@@ -267164,18 +267583,18 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.004        0.002      195.1
+66:        Time:        0.005        0.002      196.6
 66:                  (ns/day)    (hour/ns)
-66: Performance:      191.557        0.125
-66: Setting the LD random seed to -272719941
+66: Performance:      187.455        0.128
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 66:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 66:   < 0
 66: 
+66: Setting the LD random seed to -434689
+66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Generated 2211 of the 2211 non-bonded parameter combinations
-66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Generated 2211 of the 2211 1-4 parameter combinations
 66: 
@@ -267191,11 +267610,13 @@
 66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
 66: Calculating fourier grid dimensions for X Y Z
 66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
-66: Number of degrees of freedom in T-Coupling group rest is 54.00
-66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 66: 
 66: Estimate for the relative computational load of the PME mesh part: 0.95
 66: 
+66: This run will generate roughly 0 Mb of data
+66: Number of degrees of freedom in T-Coupling group rest is 54.00
+66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
+66: 
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 66:   The optimal PME mesh load for parallel simulations is below 0.5
 66:   and for highly parallel simulations between 0.25 and 0.33,
@@ -267203,8 +267624,6 @@
 66: 
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces.
@@ -267222,17 +267641,17 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.004        0.002      195.7
+66:        Time:        0.004        0.002      195.8
 66:                  (ns/day)    (hour/ns)
-66: Performance:      231.351        0.104
+66: Performance:      230.351        0.104
 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
 66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 66: 
 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
-66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (23 ms)
-66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (26152 ms total)
+66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (22 ms)
+66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23228 ms total)
 66: 
 66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest
 66: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0
@@ -267241,7 +267660,7 @@
 66:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 66:   < 0
 66: 
-66: Setting the LD random seed to -545260613
+66: Setting the LD random seed to 1072662583
 66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
@@ -267259,9 +267678,9 @@
 66:        1         3         2
 66:        2         3         5       1.112 nm          1.000 nm
 66: 
-66: There was 1 NOTE
-66: 
 66: This run will generate roughly 0 Mb of data
+66: 
+66: There was 1 NOTE
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -267276,15 +267695,15 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.001        0.001      190.4
+66:        Time:        0.001        0.001      189.9
 66:                  (ns/day)    (hour/ns)
-66: Performance:      572.131        0.042
+66: Performance:      567.650        0.042
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]:
 66:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 66:   < 0
 66: 
-66: Setting the LD random seed to -1175519969
+66: Setting the LD random seed to 2136209340
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
@@ -267302,9 +267721,9 @@
 66:        1         3         2
 66:        2         3         5       1.112 nm          1.000 nm
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There was 1 NOTE
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces.
 66: Can not increase nstlist because an NVE ensemble is used
@@ -267321,17 +267740,17 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.001        0.001      190.5
+66:        Time:        0.002        0.001      190.4
 66:                  (ns/day)    (hour/ns)
-66: Performance:      568.006        0.042
+66: Performance:      525.504        0.046
 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
 66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
 66: 
 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (10 ms)
-66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (10 ms total)
+66: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (9 ms)
+66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (9 ms total)
 66: 
 66: [----------] 12 tests from FreezeWorks/FreezeGroupTest
 66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/0
@@ -267375,14 +267794,6 @@
 66: 
 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
 66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
@@ -267392,6 +267803,14 @@
 66: There were 5 NOTEs
 66: 
 66: There was 1 WARNING
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -267406,9 +267825,9 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.002        0.001      192.7
+66:        Time:        0.002        0.001      193.0
 66:                  (ns/day)    (hour/ns)
-66: Performance:      733.084        0.033
+66: Performance:      709.946        0.034
 66: 
 66: 
 66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (9 ms)
@@ -267423,8 +267842,8 @@
 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
-66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
+66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
 66: Generated 2145 of the 2145 1-4 parameter combinations
 66: 
@@ -267452,6 +267871,14 @@
 66: 
 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
 66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
+66: 
 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
@@ -267461,14 +267888,6 @@
 66: There were 5 NOTEs
 66: 
 66: There was 1 WARNING
-66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
-66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -267483,9 +267902,9 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.002        0.001      192.6
+66:        Time:        0.002        0.001      192.8
 66:                  (ns/day)    (hour/ns)
-66: Performance:      734.735        0.033
+66: Performance:      700.191        0.034
 66: 
 66: 
 66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (9 ms)
@@ -267530,14 +267949,6 @@
 66: 
 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
 66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
@@ -267547,6 +267958,14 @@
 66: There were 5 NOTEs
 66: 
 66: There was 1 WARNING
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -267560,13 +267979,10 @@
 66: 
 66: Writing final coordinates.
 66: 
-66: NOTE: 21 % of the run time was spent in pair search,
-66:       you might want to increase nstlist (this has no effect on accuracy)
-66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.002        0.001      193.8
+66:        Time:        0.002        0.001      192.9
 66:                  (ns/day)    (hour/ns)
-66: Performance:      612.947        0.039
+66: Performance:      694.082        0.035
 66: 
 66: 
 66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (9 ms)
@@ -267642,9 +268058,9 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.002        0.001      193.8
+66:        Time:        0.002        0.001      193.9
 66:                  (ns/day)    (hour/ns)
-66: Performance:      642.152        0.037
+66: Performance:      621.473        0.039
 66: 
 66: 
 66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (9 ms)
@@ -267659,8 +268075,8 @@
 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
-66: Generating 1-4 interactions: fudge = 0.5
 66: Generated 2145 of the 2145 non-bonded parameter combinations
+66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Generated 2145 of the 2145 1-4 parameter combinations
 66: 
@@ -267719,9 +268135,9 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.002        0.001      193.9
+66:        Time:        0.002        0.001      193.7
 66:                  (ns/day)    (hour/ns)
-66: Performance:      631.460        0.038
+66: Performance:      611.682        0.039
 66: 
 66: 
 66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (9 ms)
@@ -267740,8 +268156,8 @@
 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
-66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
+66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
 66: Generated 2145 of the 2145 1-4 parameter combinations
 66: 
@@ -267796,9 +268212,9 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.002        0.001      194.2
+66:        Time:        0.002        0.001      194.4
 66:                  (ns/day)    (hour/ns)
-66: Performance:      648.666        0.037
+66: Performance:      649.570        0.037
 66: 
 66: 
 66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (12 ms)
@@ -267869,9 +268285,9 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.002        0.001      194.0
+66:        Time:        0.002        0.001      194.1
 66:                  (ns/day)    (hour/ns)
-66: Performance:      647.635        0.037
+66: Performance:      621.355        0.039
 66: 
 66: 
 66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (12 ms)
@@ -267910,14 +268326,6 @@
 66: 
 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
@@ -267927,6 +268335,14 @@
 66: There were 4 NOTEs
 66: 
 66: There was 1 WARNING
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856
 66: 
@@ -267942,9 +268358,9 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.002        0.001      193.8
+66:        Time:        0.002        0.001      194.2
 66:                  (ns/day)    (hour/ns)
-66: Performance:      666.290        0.036
+66: Performance:      638.381        0.038
 66: 
 66: 
 66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (12 ms)
@@ -267983,23 +268399,23 @@
 66: 
 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
 66: 
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 4 NOTEs
 66: 
 66: There was 1 WARNING
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829
 66: 
@@ -268015,12 +268431,12 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.002        0.001      193.4
+66:        Time:        0.002        0.001      193.6
 66:                  (ns/day)    (hour/ns)
-66: Performance:      744.123        0.032
+66: Performance:      699.290        0.034
 66: 
 66: 
-66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (28 ms)
+66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (27 ms)
 66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/10
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
@@ -268056,14 +268472,6 @@
 66: 
 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
@@ -268073,6 +268481,14 @@
 66: There were 4 NOTEs
 66: 
 66: There was 1 WARNING
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829
 66: 
@@ -268088,12 +268504,12 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.002        0.001      193.0
+66:        Time:        0.002        0.001      193.5
 66:                  (ns/day)    (hour/ns)
-66: Performance:      720.453        0.033
+66: Performance:      687.208        0.035
 66: 
 66: 
-66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (28 ms)
+66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (27 ms)
 66: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/11
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
@@ -268105,13 +268521,14 @@
 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
-66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: Generating 1-4 interactions: fudge = 0.5
+66: Generated 2145 of the 2145 non-bonded parameter combinations
 66: 
 66: Generated 2145 of the 2145 1-4 parameter combinations
 66: 
 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
 66: 
+66: turning H bonds into constraints...
 66: 
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
 66:   There are 5 atoms that are fully frozen and part of COMM removal
@@ -268125,27 +268542,26 @@
 66:   the COMM correction will be too small.
 66: 
 66: Number of degrees of freedom in T-Coupling group System is 25.50
-66: turning H bonds into constraints...
 66: 
 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 66: 
-66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
-66: 
-66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
-66: 
-66: Note that mdrun will redetermine rlist based on the actual pair-list setup
-66: 
 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
 66:   You are using a plain Coulomb cut-off, which might produce artifacts.
 66:   You might want to consider using PME electrostatics.
 66: 
 66: 
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 4 NOTEs
 66: 
 66: There was 1 WARNING
+66: 
+66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
+66: 
+66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
+66: 
+66: Note that mdrun will redetermine rlist based on the actual pair-list setup
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829
 66: 
@@ -268161,13 +268577,13 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.002        0.001      192.9
+66:        Time:        0.002        0.001      193.4
 66:                  (ns/day)    (hour/ns)
-66: Performance:      714.769        0.034
+66: Performance:      698.243        0.034
 66: 
 66: 
-66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (28 ms)
-66: [----------] 12 tests from FreezeWorks/FreezeGroupTest (169 ms total)
+66: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (27 ms)
+66: [----------] 12 tests from FreezeWorks/FreezeGroupTest (166 ms total)
 66: 
 66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest
 66: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0
@@ -268193,7 +268609,7 @@
 66: 
 66: Excluding 2 bonded neighbours molecule type 'SOL'
 66: 
-66: Setting gen_seed to -1394836225
+66: Setting gen_seed to -421823186
 66: 
 66: Velocities were taken from a Maxwell distribution at 0 K
 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
@@ -268203,9 +268619,9 @@
 66: Net Acceleration in Y direction, will not be corrected
 66: Net Acceleration in Z direction, will not be corrected
 66: 
-66: This run will generate roughly 0 Mb of data
-66: 
 66: There were 3 NOTEs
+66: 
+66: This run will generate roughly 0 Mb of data
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Can not increase nstlist because an NVE ensemble is used
 66: Using 1 MPI process
@@ -268218,17 +268634,14 @@
 66: 8 steps,      0.0 ps.
 66: 
 66: Writing final coordinates.
-66: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms)
-66: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1
-66: 
-66: NOTE: 10 % of the run time was spent in pair search,
-66:       you might want to increase nstlist (this has no effect on accuracy)
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.001        0.001      192.3
+66:        Time:        0.001        0.001      191.7
 66:                  (ns/day)    (hour/ns)
-66: Performance:     2044.181        0.012
+66: Performance:     2013.887        0.012
 66: 
+66: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms)
+66: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1
 66: 
 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]:
 66:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -268244,14 +268657,14 @@
 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]:
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
+66: Generating 1-4 interactions: fudge = 0.5
 66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
-66: Generating 1-4 interactions: fudge = 0.5
 66: Generated 3 of the 3 1-4 parameter combinations
 66: 
 66: Excluding 2 bonded neighbours molecule type 'SOL'
 66: 
-66: Setting gen_seed to -197294986
+66: Setting gen_seed to -46439605
 66: 
 66: Velocities were taken from a Maxwell distribution at 0 K
 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
@@ -268260,9 +268673,9 @@
 66: Net Acceleration in Y direction, will not be corrected
 66: Net Acceleration in Z direction, will not be corrected
 66: 
-66: There were 3 NOTEs
-66: 
 66: This run will generate roughly 0 Mb of data
+66: 
+66: There were 3 NOTEs
 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 66: Can not increase nstlist because verlet-buffer-tolerance is not set or used
 66: Using 1 MPI process
@@ -268277,9 +268690,9 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.001        0.001      191.3
+66:        Time:        0.002        0.001      192.3
 66:                  (ns/day)    (hour/ns)
-66: Performance:     2106.226        0.011
+66: Performance:     1804.421        0.013
 66: 
 66: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms)
 66: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2
@@ -268299,13 +268712,13 @@
 66:   Setting nstcalcenergy (100) equal to nstenergy (4)
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
-66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Generated 3 of the 3 1-4 parameter combinations
+66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Excluding 2 bonded neighbours molecule type 'SOL'
 66: 
-66: Setting gen_seed to -855640609
+66: Setting gen_seed to -1075971617
 66: 
 66: Velocities were taken from a Maxwell distribution at 0 K
 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
@@ -268332,9 +268745,9 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.002        0.001      192.9
+66:        Time:        0.002        0.001      193.0
 66:                  (ns/day)    (hour/ns)
-66: Performance:     1840.051        0.013
+66: Performance:     1743.647        0.014
 66: 
 66: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms)
 66: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3
@@ -268355,12 +268768,12 @@
 66: 
 66: Generated 3 of the 3 non-bonded parameter combinations
 66: 
-66: Generating 1-4 interactions: fudge = 0.5
 66: Generated 3 of the 3 1-4 parameter combinations
+66: Generating 1-4 interactions: fudge = 0.5
 66: 
 66: Excluding 2 bonded neighbours molecule type 'SOL'
 66: 
-66: Setting gen_seed to -696255534
+66: Setting gen_seed to -93066177
 66: 
 66: Velocities were taken from a Maxwell distribution at 0 K
 66: 
@@ -268386,19 +268799,19 @@
 66: Writing final coordinates.
 66: 
 66:                Core t (s)   Wall t (s)        (%)
-66:        Time:        0.002        0.001      193.2
+66:        Time:        0.002        0.001      192.8
 66:                  (ns/day)    (hour/ns)
-66: Performance:     1714.318        0.014
+66: Performance:     1690.330        0.014
 66: 
 66: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms)
 66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (18 ms total)
 66: 
 66: [----------] Global test environment tear-down
-66: [==========] 28 tests from 7 test suites ran. (28183 ms total)
+66: [==========] 28 tests from 7 test suites ran. (25308 ms total)
 66: [  PASSED  ] 27 tests.
 66: [  SKIPPED ] 1 test, listed below:
 66: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
-66/89 Test #66: MdrunTestsOneRank ............................   Passed   28.30 sec
+66/89 Test #66: MdrunTestsOneRank ............................   Passed   25.49 sec
 test 67
       Start 67: MdrunTestsTwoRanks
 
@@ -268409,7 +268822,7 @@
 67: [----------] Global test environment set-up.
 67: [----------] 1 test from CompelTest
 67: [ RUN      ] CompelTest.SwapCanRun
-67: Setting the LD random seed to -1611024112
+67: Setting the LD random seed to -824705283
 67: 
 67: Generated 330891 of the 330891 non-bonded parameter combinations
 67: Generating 1-4 interactions: fudge = 0.5
@@ -268448,6 +268861,14 @@
 67: 
 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K
 67: 
+67: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 1 Mb of data
+67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]:
 67:   Removing center of mass motion in the presence of position restraints
 67:   might cause artifacts. When you are using position restraints to
@@ -268461,14 +268882,6 @@
 67: 
 67: 
 67: There were 2 NOTEs
-67: 
-67: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
-67: 
-67: This run will generate roughly 1 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Update groups can not be used for this system because there are three or more consecutively coupled constraints
 67: 
@@ -268492,19 +268905,19 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 2.3%.
-67:  The balanceable part of the MD step is 24%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+67:  Average load imbalance: 1.2%.
+67:  The balanceable part of the MD step is 25%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 67: 
 67: 
-67: NOTE: 7 % of the run time was spent in domain decomposition,
-67:       30 % of the run time was spent in pair search,
+67: NOTE: 6 % of the run time was spent in domain decomposition,
+67:       31 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.377        0.094      399.5
+67:        Time:        0.365        0.091      399.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:       13.732        1.748
+67: Performance:       14.198        1.690
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps
 67: 
@@ -268531,20 +268944,20 @@
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.264        0.066      399.5
+67:        Time:        0.259        0.065      399.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:       19.593        1.225
-67: [       OK ] CompelTest.SwapCanRun (418 ms)
-67: [----------] 1 test from CompelTest (418 ms total)
+67: Performance:       19.961        1.202
+67: [       OK ] CompelTest.SwapCanRun (436 ms)
+67: [----------] 1 test from CompelTest (437 ms total)
 67: 
 67: [----------] 6 tests from BondedInteractionsTest
 67: [ RUN      ] BondedInteractionsTest.NormalBondWorks
-67: Setting the LD random seed to 1392360663
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]:
 67:   For a correct single-point energy evaluation with nsteps = 0, use
 67:   continuation = yes to avoid constraining the input coordinates.
 67: 
+67: Setting the LD random seed to -1086456865
 67: 
 67: Generated 3 of the 3 non-bonded parameter combinations
 67: 
@@ -268582,24 +268995,27 @@
 67: Reading frames from gro file 'A single butane', 4 atoms.
 67: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 67: 
-67: NOTE: 26 % of the run time was spent in domain decomposition,
+67: NOTE: 19 % of the run time was spent in domain decomposition,
 67:       13 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
+67: NOTE: 8 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      379.3
+67:        Time:        0.001        0.000      375.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:      281.466        0.085
+67: Performance:      276.526        0.087
 67: [       OK ] BondedInteractionsTest.NormalBondWorks (4 ms)
 67: [ RUN      ] BondedInteractionsTest.TabulatedBondWorks
+67: Setting the LD random seed to -135958018
+67: 
+67: Generated 3 of the 3 non-bonded parameter combinations
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]:
 67:   For a correct single-point energy evaluation with nsteps = 0, use
 67:   continuation = yes to avoid constraining the input coordinates.
 67: 
-67: Setting the LD random seed to 910015482
-67: 
-67: Generated 3 of the 3 non-bonded parameter combinations
 67: 
 67: Excluding 3 bonded neighbours molecule type 'butane'
 67: 
@@ -268619,9 +269035,9 @@
 67:   buffer of 10%. Check your energy drift!
 67: 
 67: 
-67: There were 3 NOTEs
-67: 
 67: This run will generate roughly 0 Mb of data
+67: 
+67: There were 3 NOTEs
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -268635,14 +269051,14 @@
 67: Reading frames from gro file 'A single butane', 4 atoms.
 67: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 67: 
-67: NOTE: 20 % of the run time was spent in domain decomposition,
-67:       14 % of the run time was spent in pair search,
+67: NOTE: 21 % of the run time was spent in domain decomposition,
+67:       15 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      374.9
+67:        Time:        0.001        0.000      372.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:      313.484        0.077
+67: Performance:      319.003        0.075
 67: [       OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms)
 67: [ RUN      ] BondedInteractionsTest.NormalAngleWorks
 67: 
@@ -268650,7 +269066,7 @@
 67:   For a correct single-point energy evaluation with nsteps = 0, use
 67:   continuation = yes to avoid constraining the input coordinates.
 67: 
-67: Setting the LD random seed to -822120545
+67: Setting the LD random seed to -1698693122
 67: 
 67: Generated 3 of the 3 non-bonded parameter combinations
 67: 
@@ -268689,13 +269105,16 @@
 67: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 67: 
 67: NOTE: 20 % of the run time was spent in domain decomposition,
-67:       13 % of the run time was spent in pair search,
+67:       14 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
+67: NOTE: 7 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      378.2
+67:        Time:        0.001        0.000      373.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:      306.459        0.078
+67: Performance:      311.330        0.077
 67: [       OK ] BondedInteractionsTest.NormalAngleWorks (3 ms)
 67: [ RUN      ] BondedInteractionsTest.TabulatedAngleWorks
 67: 
@@ -268703,7 +269122,7 @@
 67:   For a correct single-point energy evaluation with nsteps = 0, use
 67:   continuation = yes to avoid constraining the input coordinates.
 67: 
-67: Setting the LD random seed to -134499082
+67: Setting the LD random seed to -355178513
 67: 
 67: Generated 3 of the 3 non-bonded parameter combinations
 67: 
@@ -268725,9 +269144,9 @@
 67:   buffer of 10%. Check your energy drift!
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 3 NOTEs
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -268741,17 +269160,14 @@
 67: Reading frames from gro file 'A single butane', 4 atoms.
 67: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 67: 
-67: NOTE: 23 % of the run time was spent in domain decomposition,
-67:       13 % of the run time was spent in pair search,
+67: NOTE: 21 % of the run time was spent in domain decomposition,
+67:       14 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
-67: NOTE: 6 % of the run time was spent communicating energies,
-67:       you might want to increase some nst* mdp options
-67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      374.2
+67:        Time:        0.001        0.000      372.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:      293.669        0.082
+67: Performance:      315.394        0.076
 67: [       OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms)
 67: [ RUN      ] BondedInteractionsTest.NormalDihedralWorks
 67: 
@@ -268759,7 +269175,7 @@
 67:   For a correct single-point energy evaluation with nsteps = 0, use
 67:   continuation = yes to avoid constraining the input coordinates.
 67: 
-67: Setting the LD random seed to 1962860543
+67: Setting the LD random seed to -277381274
 67: 
 67: Generated 3 of the 3 non-bonded parameter combinations
 67: 
@@ -268781,9 +269197,9 @@
 67:   buffer of 10%. Check your energy drift!
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 3 NOTEs
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -268798,25 +269214,25 @@
 67: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 67: 
 67: NOTE: 19 % of the run time was spent in domain decomposition,
-67:       12 % of the run time was spent in pair search,
+67:       14 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      377.0
+67:        Time:        0.001        0.000      375.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      276.105        0.087
+67: Performance:      288.755        0.083
 67: [       OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms)
 67: [ RUN      ] BondedInteractionsTest.TabulatedDihedralWorks
-67: Setting the LD random seed to -1611005961
-67: 
-67: Generated 3 of the 3 non-bonded parameter combinations
-67: 
-67: Excluding 3 bonded neighbours molecule type 'butane'
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]:
 67:   For a correct single-point energy evaluation with nsteps = 0, use
 67:   continuation = yes to avoid constraining the input coordinates.
 67: 
+67: Setting the LD random seed to 1608479094
+67: 
+67: Generated 3 of the 3 non-bonded parameter combinations
+67: 
+67: Excluding 3 bonded neighbours molecule type 'butane'
 67: 
 67: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]:
 67:   In moleculetype 'butane' 4 atoms are not bound by a potential or
@@ -268854,12 +269270,15 @@
 67:       13 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
+67: NOTE: 7 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      375.5
+67:        Time:        0.001        0.000      374.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:      290.608        0.083
+67: Performance:      284.784        0.084
 67: [       OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms)
-67: [----------] 6 tests from BondedInteractionsTest (25 ms total)
+67: [----------] 6 tests from BondedInteractionsTest (24 ms total)
 67: 
 67: [----------] 2 tests from BoxDeformationTest
 67: [ RUN      ] BoxDeformationTest.flowDoesNotAffectEkin
@@ -268877,13 +269296,13 @@
 67:   For a correct single-point energy evaluation with nsteps = 0, use
 67:   continuation = yes to avoid constraining the input coordinates.
 67: 
-67: Setting the LD random seed to 1590165021
+67: Setting the LD random seed to -1074795683
 67: 
 67: Generated 1 of the 1 non-bonded parameter combinations
 67: 
 67: Excluding 1 bonded neighbours molecule type 'Argon'
 67: 
-67: Setting gen_seed to -755695620
+67: Setting gen_seed to -1377866129
 67: 
 67: Velocities were taken from a Maxwell distribution at 0 K
 67: Number of degrees of freedom in T-Coupling group rest is 33.00
@@ -268903,18 +269322,18 @@
 67: starting mdrun 'Argon'
 67: 0 steps,      0.0 ps.
 67: 
-67: NOTE: 24 % of the run time was spent in domain decomposition,
-67:       17 % of the run time was spent in pair search,
+67: NOTE: 28 % of the run time was spent in domain decomposition,
+67:       18 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.001        0.000      324.0
+67:        Time:        0.001        0.000      320.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      684.720        0.035
+67: Performance:      676.097        0.035
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file
 67: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms)
 67: [ RUN      ] BoxDeformationTest.EnergiesWithinTolerances
-67: Setting the LD random seed to -1083703333
+67: Setting the LD random seed to 1056698333
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]:
 67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -268959,18 +269378,18 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 0.9%.
+67:  Average load imbalance: 0.8%.
 67:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+67:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 67: 
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.073        0.018      398.7
+67:        Time:        0.075        0.019      398.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:      198.500        0.121
+67: Performance:      192.794        0.124
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (1344 ms)
-67: [----------] 2 tests from BoxDeformationTest (1348 ms total)
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.020         
Reading energy frame      2 time    0.040         
Last energy frame read 2 time    0.040         [       OK ] BoxDeformationTest.EnergiesWithinTolerances (1340 ms)
+67: [----------] 2 tests from BoxDeformationTest (1344 ms total)
 67: 
 67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest
 67: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0
@@ -268979,7 +269398,7 @@
 67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 67:   < 0
 67: 
-67: Setting the LD random seed to -1152386731
+67: Setting the LD random seed to -286305380
 67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Generated 2211 of the 2211 non-bonded parameter combinations
@@ -268994,6 +269413,14 @@
 67:   For energy conservation with LINCS, lincs_iter should be 2 or larger.
 67: 
 67: 
+67: 
+67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
+67: Calculating fourier grid dimensions for X Y Z
+67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
+67: 
+67: Estimate for the relative computational load of the PME mesh part: 0.95
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Number of degrees of freedom in T-Coupling group rest is 54.00
 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 67: 
@@ -269005,14 +269432,6 @@
 67: 
 67: 
 67: There were 3 NOTEs
-67: 
-67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
-67: Calculating fourier grid dimensions for X Y Z
-67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
-67: 
-67: Estimate for the relative computational load of the PME mesh part: 0.95
-67: 
-67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -269025,7 +269444,21 @@
 67: 4 steps,      0.0 ps.
 67: 
 67: Writing final coordinates.
-67: Setting the LD random seed to -1199604749
+67: 
+67: NOTE: 10 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
+67:                Core t (s)   Wall t (s)        (%)
+67:        Time:        0.009        0.002      391.1
+67:                  (ns/day)    (hour/ns)
+67: Performance:      178.869        0.134
+67: Setting the LD random seed to 1408745469
+67: 
+67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
+67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
+67:   < 0
+67: 
+67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Generated 2211 of the 2211 non-bonded parameter combinations
 67: 
@@ -269035,6 +269468,11 @@
 67: 
 67: turning H bonds into constraints...
 67: 
+67: NOTE 2 [file ala.top, line 256]:
+67:   For energy conservation with LINCS, lincs_iter should be 2 or larger.
+67: 
+67: 
+67: 
 67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
 67: Calculating fourier grid dimensions for X Y Z
 67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
@@ -269042,22 +269480,6 @@
 67: Estimate for the relative computational load of the PME mesh part: 0.95
 67: 
 67: This run will generate roughly 0 Mb of data
-67: 
-67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.038        0.010      395.6
-67:                  (ns/day)    (hour/ns)
-67: Performance:       44.463        0.540
-67: 
-67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]:
-67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
-67:   < 0
-67: 
-67: Generating 1-4 interactions: fudge = 0.5
-67: 
-67: NOTE 2 [file ala.top, line 256]:
-67:   For energy conservation with LINCS, lincs_iter should be 2 or larger.
-67: 
-67: 
 67: Number of degrees of freedom in T-Coupling group rest is 54.00
 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 67: 
@@ -269081,38 +269503,39 @@
 67: 4 steps,      0.0 ps.
 67: 
 67: Writing final coordinates.
-67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
-67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (single precision)
-67: 
 67: 
-67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
-67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
-67: NOTE: 14 % of the run time was spent communicating energies,
+67: NOTE: 13 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.008        0.002      386.0
+67:        Time:        0.008        0.002      389.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:      203.680        0.118
+67: Performance:      219.509        0.109
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         trr version: GMX_trn_file (single precision)
+67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
+67: 
Last energy frame read 1 time    0.004         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         trr version: GMX_trn_file (single precision)
+67: 
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
+67: 
+67: trr version: GMX_trn_file (single precision)
 67: 
 67: 
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
+67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
+67: 
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23257 ms)
+67: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1
+67: Setting the LD random seed to 2112847866
+67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 67:   < 0
 67: 
-67: [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (30645 ms)
-67: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1
-67: Setting the LD random seed to -2298658
 67: 
 67: Generated 2211 of the 2211 non-bonded parameter combinations
+67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Generated 2211 of the 2211 1-4 parameter combinations
 67: 
@@ -269120,20 +269543,21 @@
 67: 
 67: turning H bonds into constraints...
 67: 
-67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
-67: Calculating fourier grid dimensions for X Y Z
-67: Generating 1-4 interactions: fudge = 0.5
-67: 
 67: NOTE 2 [file ala.top, line 256]:
 67:   For energy conservation with LINCS, lincs_iter should be 2 or larger.
 67: 
 67: 
-67: Number of degrees of freedom in T-Coupling group rest is 54.00
-67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
+67: 
+67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
+67: Calculating fourier grid dimensions for X Y Z
 67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
 67: 
 67: Estimate for the relative computational load of the PME mesh part: 0.95
 67: 
+67: This run will generate roughly 0 Mb of data
+67: Number of degrees of freedom in T-Coupling group rest is 54.00
+67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
+67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 67:   The optimal PME mesh load for parallel simulations is below 0.5
 67:   and for highly parallel simulations between 0.25 and 0.33,
@@ -269141,8 +269565,6 @@
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 3 NOTEs
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
@@ -269157,14 +269579,14 @@
 67: 
 67: Writing final coordinates.
 67: 
-67: NOTE: 38 % of the run time was spent communicating energies,
+67: NOTE: 10 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.032        0.008      396.9
+67:        Time:        0.009        0.002      391.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:       53.023        0.453
-67: Setting the LD random seed to -271598593
+67: Performance:      185.308        0.130
+67: Setting the LD random seed to 2008761726
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
@@ -269180,18 +269602,12 @@
 67: 
 67: turning H bonds into constraints...
 67: 
-67: 
 67: NOTE 2 [file ala.top, line 256]:
 67:   For energy conservation with LINCS, lincs_iter should be 2 or larger.
 67: 
 67: 
 67: Number of degrees of freedom in T-Coupling group rest is 54.00
 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
-67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
-67: Calculating fourier grid dimensions for X Y Z
-67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
-67: 
-67: Estimate for the relative computational load of the PME mesh part: 0.95
 67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]:
 67:   The optimal PME mesh load for parallel simulations is below 0.5
@@ -269200,9 +269616,15 @@
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 3 NOTEs
+67: 
+67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15
+67: Calculating fourier grid dimensions for X Y Z
+67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104
+67: 
+67: Estimate for the relative computational load of the PME mesh part: 0.95
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces.
 67: Can not increase nstlist because an NVE ensemble is used
@@ -269218,24 +269640,27 @@
 67: 
 67: Writing final coordinates.
 67: 
+67: NOTE: 14 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
+67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.032        0.008      396.9
+67:        Time:        0.008        0.002      389.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:       53.658        0.447
+67: Performance:      199.399        0.120
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
-67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
-67: 
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
-67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
+67: 
Reading energy frame      1 time    0.004         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
+67: 
+67: 
 67: 
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
+67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file
+67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (49 ms)
-67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (30695 ms total)
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (23 ms)
+67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23281 ms total)
 67: 
 67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest
 67: [ RUN      ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0
@@ -269244,7 +269669,7 @@
 67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
 67:   < 0
 67: 
-67: Setting the LD random seed to 989589471
+67: Setting the LD random seed to -402801005
 67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Generated 3 of the 3 non-bonded parameter combinations
@@ -269262,9 +269687,9 @@
 67:        1         3         2
 67:        2         3         5       1.112 nm          1.000 nm
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There was 1 NOTE
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -269278,28 +269703,28 @@
 67: 
 67: Writing final coordinates.
 67: 
-67: NOTE: 24 % of the run time was spent communicating energies,
+67: NOTE: 25 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.003        0.001      377.4
+67:        Time:        0.004        0.001      378.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:      473.524        0.051
-67: Setting the LD random seed to -12716097
+67: Performance:      456.868        0.053
+67: 
+67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]:
+67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
+67:   < 0
+67: 
+67: Setting the LD random seed to -136003585
 67: 
 67: Generated 3 of the 3 non-bonded parameter combinations
 67: 
 67: Generated 3 of the 3 1-4 parameter combinations
+67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
 67: turning H bonds into constraints...
-67: 
-67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]:
-67:   verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance
-67:   < 0
-67: 
-67: Generating 1-4 interactions: fudge = 0.5
 67: Pull group 1 'FirstWaterMolecule' has 3 atoms
 67: Pull group 2 'SecondWaterMolecule' has 3 atoms
 67: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -269308,6 +269733,8 @@
 67:        1         3         2
 67:        2         3         5       1.112 nm          1.000 nm
 67: 
+67: This run will generate roughly 0 Mb of data
+67: 
 67: There was 1 NOTE
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces.
@@ -269324,31 +269751,30 @@
 67: 
 67: Writing final coordinates.
 67: 
-67: NOTE: 25 % of the run time was spent communicating energies,
+67: NOTE: 24 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.004        0.001      378.5
+67:        Time:        0.004        0.001      379.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:      440.700        0.054
+67: Performance:      411.617        0.058
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
-67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
-67: 
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
+67: 
+67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
+67: 
 67: 
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file
 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
-67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
-67: This run will generate roughly 0 Mb of data
-67: [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (23 ms)
-67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (23 ms total)
+67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file
+67: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Last energy frame read 1 time    0.004         
Last energy frame read 1 time    0.004         [       OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (11 ms)
+67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (11 ms total)
 67: 
 67: [----------] 12 tests from FreezeWorks/FreezeGroupTest
+67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/0
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]:
 67:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -269359,8 +269785,8 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
-67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/0
 67: Generated 2145 of the 2145 non-bonded parameter combinations
+67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
@@ -269368,17 +269794,6 @@
 67: 
 67: turning H bonds into constraints...
 67: 
-67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
-67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
-67: 
-67: This run will generate roughly 0 Mb of data
-67: Generating 1-4 interactions: fudge = 0.5
-67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]:
 67:   There are 5 atoms that are fully frozen and part of COMM removal
 67:   group(s), removing these atoms from the COMM removal group(s)
@@ -269398,6 +269813,16 @@
 67:   determining the Verlet buffer size
 67: 
 67: 
+67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
+67: 
 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
@@ -269417,29 +269842,35 @@
 67: 
 67: starting mdrun 'Alanine-dipeptide'
 67: 8 steps,      0.0 ps.
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (20 ms)
-67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/1
 67: 
 67: Writing final coordinates.
 67: 
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 4.3%.
-67:  The balanceable part of the MD step is 9%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+67:  Average load imbalance: 5.2%.
+67:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 3.0%.
+67: 
 67: 
+67: NOTE: 12 % of the run time was spent in domain decomposition,
+67:       4 % of the run time was spent in pair search,
+67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
-67: NOTE: 40 % of the run time was spent communicating energies,
+67: NOTE: 18 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.021        0.005      395.8
+67:        Time:        0.006        0.002      387.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:      146.762        0.164
+67: Performance:      467.664        0.051
 67: 
 67: 
 67: 
+67: 
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (10 ms)
+67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/1
+67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
 67:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 67:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -269449,11 +269880,15 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
-67: 
-67: 
 67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: Generating 1-4 interactions: fudge = 0.5
 67: 
+67: Generated 2145 of the 2145 1-4 parameter combinations
+67: 
+67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
+67: 
+67: turning H bonds into constraints...
+67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
 67:   There are 5 atoms that are fully frozen and part of COMM removal
 67:   group(s), removing these atoms from the COMM removal group(s)
@@ -269472,6 +269907,8 @@
 67:   determining the Verlet buffer size
 67: 
 67: 
+67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
+67: 
 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
@@ -269481,22 +269918,6 @@
 67: There were 5 NOTEs
 67: 
 67: There was 1 WARNING
-67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-67: Can not increase nstlist because an NVE ensemble is used
-67: Using 2 MPI processes
-67: 
-67: Non-default thread affinity set, disabling internal thread affinity
-67: 
-67: Using 2 OpenMP threads per MPI process
-67: 
-67: 
-67: Generated 2145 of the 2145 1-4 parameter combinations
-67: 
-67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
-67: 
-67: turning H bonds into constraints...
-67: 
-67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
 67: 
 67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
 67: 
@@ -269505,8 +269926,14 @@
 67: Note that mdrun will redetermine rlist based on the actual pair-list setup
 67: 
 67: This run will generate roughly 0 Mb of data
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (20 ms)
-67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/2
+67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+67: Can not increase nstlist because an NVE ensemble is used
+67: Using 2 MPI processes
+67: 
+67: Non-default thread affinity set, disabling internal thread affinity
+67: 
+67: Using 2 OpenMP threads per MPI process
+67: 
 67: starting mdrun 'Alanine-dipeptide'
 67: 8 steps,      0.0 ps.
 67: 
@@ -269515,26 +269942,28 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 4.8%.
-67:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 2.7%.
+67:  Average load imbalance: 3.9%.
+67:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 2.3%.
 67: 
 67: 
-67: NOTE: 12 % of the run time was spent in domain decomposition,
+67: NOTE: 13 % of the run time was spent in domain decomposition,
 67:       4 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
-67: NOTE: 16 % of the run time was spent communicating energies,
+67: NOTE: 15 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.006        0.001      383.2
+67:        Time:        0.006        0.002      385.8
 67:                  (ns/day)    (hour/ns)
-67: Performance:      530.842        0.045
+67: Performance:      517.697        0.046
 67: 
 67: 
 67: 
 67: 
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (10 ms)
+67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/2
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
 67:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -269545,8 +269974,8 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
-67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: Generating 1-4 interactions: fudge = 0.5
+67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: 
 67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
@@ -269554,7 +269983,6 @@
 67: 
 67: turning H bonds into constraints...
 67: 
-67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
 67:   There are 5 atoms that are fully frozen and part of COMM removal
 67:   group(s), removing these atoms from the COMM removal group(s)
@@ -269573,13 +270001,8 @@
 67:   NVE simulation: will use the initial temperature of 318.937 K for
 67:   determining the Verlet buffer size
 67: 
-67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
-67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
 67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
 67: 
 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -269587,11 +270010,17 @@
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 5 NOTEs
 67: 
 67: There was 1 WARNING
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -269606,29 +270035,29 @@
 67: Writing final coordinates.
 67: 
 67: 
-67: 
-67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 4.6%.
-67:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 2.3%.
+67:  Average load imbalance: 5.7%.
+67:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 3.3%.
 67: 
 67: 
-67: NOTE: 15 % of the run time was spent in domain decomposition,
+67: NOTE: 12 % of the run time was spent in domain decomposition,
 67:       4 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
-67: NOTE: 17 % of the run time was spent communicating energies,
+67: NOTE: 16 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.006        0.002      383.6
+67:        Time:        0.006        0.002      386.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:      493.306        0.049
+67: Performance:      494.690        0.049
+67: 
+67: 
 67: 
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (20 ms)
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (10 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/3
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
@@ -269649,7 +270078,6 @@
 67: 
 67: turning H bonds into constraints...
 67: 
-67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
 67:   There are 5 atoms that are fully frozen and part of COMM removal
 67:   group(s), removing these atoms from the COMM removal group(s)
@@ -269668,25 +270096,26 @@
 67:   NVE simulation: will use the initial temperature of 318.937 K for
 67:   determining the Verlet buffer size
 67: 
-67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
-67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
 67: 
+67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
 67: 
 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
 67: 
 67: There were 5 NOTEs
 67: 
 67: There was 1 WARNING
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -269699,31 +270128,31 @@
 67: 8 steps,      0.0 ps.
 67: 
 67: Writing final coordinates.
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (22 ms)
-67: 
-67: 
 67: 
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 3.5%.
-67:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 2.0%.
+67:  Average load imbalance: 2.9%.
+67:  The balanceable part of the MD step is 61%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 1.8%.
 67: 
 67: 
-67: NOTE: 12 % of the run time was spent in domain decomposition,
+67: NOTE: 11 % of the run time was spent in domain decomposition,
 67:       4 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
-67: NOTE: 22 % of the run time was spent communicating energies,
+67: NOTE: 19 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.007        0.002      386.5
+67:        Time:        0.007        0.002      387.7
 67:                  (ns/day)    (hour/ns)
-67: Performance:      440.177        0.055
+67: Performance:      461.249        0.052
+67: 
 67: 
 67: 
+67: 
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (10 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/4
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
@@ -269735,8 +270164,8 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
-67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: Generating 1-4 interactions: fudge = 0.5
+67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: 
 67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
@@ -269744,7 +270173,6 @@
 67: 
 67: turning H bonds into constraints...
 67: 
-67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
 67:   There are 5 atoms that are fully frozen and part of COMM removal
 67:   group(s), removing these atoms from the COMM removal group(s)
@@ -269762,13 +270190,8 @@
 67:   NVE simulation: will use the initial temperature of 318.937 K for
 67:   determining the Verlet buffer size
 67: 
-67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
-67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
 67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K
 67: 
 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -269776,11 +270199,17 @@
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 5 NOTEs
 67: 
 67: There was 1 WARNING
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
 67: Using 2 MPI processes
@@ -269795,16 +270224,14 @@
 67: Writing final coordinates.
 67: 
 67: 
-67: 
-67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 3.3%.
-67:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 1.8%.
+67:  Average load imbalance: 3.8%.
+67:  The balanceable part of the MD step is 61%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 2.3%.
 67: 
 67: 
-67: NOTE: 12 % of the run time was spent in domain decomposition,
+67: NOTE: 11 % of the run time was spent in domain decomposition,
 67:       4 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
@@ -269812,16 +270239,17 @@
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.007        0.002      387.6
+67:        Time:        0.007        0.002      387.9
 67:                  (ns/day)    (hour/ns)
-67: Performance:      424.507        0.057
+67: Performance:      427.933        0.056
+67: 
+67: 
 67: 
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (21 ms)
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
 67: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/6
-67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]:
 67:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -269832,8 +270260,9 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
-67: 
+67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: Generating 1-4 interactions: fudge = 0.5
+67: 
 67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
 67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
@@ -269855,23 +270284,23 @@
 67: 
 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
-67: 
-67: 
 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
 67: 
 67: There were 4 NOTEs
 67: 
 67: There was 1 WARNING
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856
 67: 
@@ -269886,15 +270315,18 @@
 67: 
 67: Writing final coordinates.
 67: 
-67: 
+67: NOTE: 14 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.032        0.008      397.1
+67:        Time:        0.006        0.002      387.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:       97.921        0.245
+67: Performance:      510.965        0.047
+67: 
 67: 
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (31 ms)
+67: 
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (13 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/7
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
@@ -269915,6 +270347,8 @@
 67: 
 67: turning H bonds into constraints...
 67: 
+67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
 67:   There are 5 atoms that are fully frozen and part of COMM removal
 67:   group(s), removing these atoms from the COMM removal group(s)
@@ -269928,22 +270362,20 @@
 67: 
 67: Number of degrees of freedom in T-Coupling group System is 25.50
 67: 
-67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-67: 
 67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
 67: 
 67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
 67: 
 67: Note that mdrun will redetermine rlist based on the actual pair-list setup
 67: 
+67: This run will generate roughly 0 Mb of data
+67: 
 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 4 NOTEs
 67: 
 67: There was 1 WARNING
@@ -269960,20 +270392,20 @@
 67: 8 steps,      0.0 ps.
 67: 
 67: Writing final coordinates.
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (25 ms)
-67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/8
-67: 
-67: 
 67: 
-67: NOTE: 15 % of the run time was spent communicating energies,
+67: NOTE: 14 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.006        0.002      385.2
+67:        Time:        0.006        0.002      388.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      479.208        0.050
+67: Performance:      495.554        0.048
+67: 
+67: 
 67: 
 67: 
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (13 ms)
+67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/8
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
 67:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -269984,8 +270416,8 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
-67: Generating 1-4 interactions: fudge = 0.5
 67: Generated 2145 of the 2145 non-bonded parameter combinations
+67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
@@ -270008,23 +270440,23 @@
 67: 
 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
-67: 
 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 4 NOTEs
 67: 
 67: There was 1 WARNING
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856
 67: 
@@ -270038,21 +270470,20 @@
 67: 8 steps,      0.0 ps.
 67: 
 67: Writing final coordinates.
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (23 ms)
-67: 
 67: 
-67: 
-67: NOTE: 16 % of the run time was spent communicating energies,
+67: NOTE: 14 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.006        0.002      385.7
+67:        Time:        0.006        0.002      387.3
 67:                  (ns/day)    (hour/ns)
-67: Performance:      481.152        0.050
+67: Performance:      473.538        0.051
+67: 
 67: 
 67: 
+67: 
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (13 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/9
-67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
 67:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -270064,6 +270495,7 @@
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
 67: Generating 1-4 interactions: fudge = 0.5
+67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: 
 67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
@@ -270086,23 +270518,23 @@
 67: 
 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
-67: 
 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 4 NOTEs
 67: 
 67: There was 1 WARNING
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829
 67: 
@@ -270117,22 +270549,18 @@
 67: 
 67: Writing final coordinates.
 67: 
-67: 
-67: 
-67: NOTE: 10 % of the run time was spent in domain decomposition,
-67:       3 % of the run time was spent in pair search,
-67:       you might want to increase nstlist (this has no effect on accuracy)
-67: 
-67: NOTE: 18 % of the run time was spent communicating energies,
+67: NOTE: 16 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.001      384.3
+67:        Time:        0.005        0.001      385.5
 67:                  (ns/day)    (hour/ns)
-67: Performance:      551.160        0.044
+67: Performance:      547.919        0.044
+67: 
+67: 
 67: 
 67: 
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (58 ms)
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (28 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/10
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
@@ -270144,8 +270572,8 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
-67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: Generating 1-4 interactions: fudge = 0.5
+67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: 
 67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
@@ -270168,23 +270596,23 @@
 67: 
 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
-67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
-67: 
 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
 67:   You might want to consider using PME electrostatics.
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 4 NOTEs
 67: 
 67: There was 1 WARNING
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829
 67: 
@@ -270198,16 +270626,19 @@
 67: 8 steps,      0.0 ps.
 67: 
 67: Writing final coordinates.
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (63 ms)
-67: 
 67: 
+67: NOTE: 17 % of the run time was spent communicating energies,
+67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.027        0.007      396.6
+67:        Time:        0.005        0.001      385.1
 67:                  (ns/day)    (hour/ns)
-67: Performance:      113.062        0.212
+67: Performance:      551.160        0.044
+67: 
+67: 
 67: 
 67: 
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (28 ms)
 67: [ RUN      ] FreezeWorks/FreezeGroupTest.WithinTolerances/11
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
@@ -270219,16 +270650,15 @@
 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
+67: Generating 1-4 interactions: fudge = 0.5
 67: Generated 2145 of the 2145 non-bonded parameter combinations
 67: 
-67: Generating 1-4 interactions: fudge = 0.5
 67: Generated 2145 of the 2145 1-4 parameter combinations
 67: 
 67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE'
 67: 
 67: turning H bonds into constraints...
 67: 
-67: 
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
 67:   There are 5 atoms that are fully frozen and part of COMM removal
 67:   group(s), removing these atoms from the COMM removal group(s)
@@ -270241,13 +270671,8 @@
 67:   the COMM correction will be too small.
 67: 
 67: Number of degrees of freedom in T-Coupling group System is 25.50
-67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-67: 
-67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
-67: 
-67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
 67: 
-67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 67: 
 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]:
 67:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -270255,11 +270680,17 @@
 67: 
 67: 
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 4 NOTEs
 67: 
 67: There was 1 WARNING
+67: 
+67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm
+67: 
+67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm
+67: 
+67: Note that mdrun will redetermine rlist based on the actual pair-list setup
+67: 
+67: This run will generate roughly 0 Mb of data
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829
 67: 
@@ -270273,24 +270704,20 @@
 67: 8 steps,      0.0 ps.
 67: 
 67: Writing final coordinates.
-67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (56 ms)
 67: 
-67: NOTE: 10 % of the run time was spent in domain decomposition,
-67:       3 % of the run time was spent in pair search,
-67:       you might want to increase nstlist (this has no effect on accuracy)
-67: 
-67: NOTE: 17 % of the run time was spent communicating energies,
+67: NOTE: 16 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.001      382.6
+67:        Time:        0.005        0.001      385.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:      549.535        0.044
+67: Performance:      548.749        0.044
 67: 
 67: 
 67: 
 67: 
-67: [----------] 12 tests from FreezeWorks/FreezeGroupTest (365 ms total)
+67: [       OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (28 ms)
+67: [----------] 12 tests from FreezeWorks/FreezeGroupTest (177 ms total)
 67: 
 67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest
 67: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0
@@ -270310,23 +270737,23 @@
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
 67: Generated 3 of the 3 non-bonded parameter combinations
-67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Generated 3 of the 3 1-4 parameter combinations
 67: 
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
-67: Setting gen_seed to -151584777
+67: Setting gen_seed to 1554643455
 67: 
 67: Velocities were taken from a Maxwell distribution at 0 K
 67: 
+67: This run will generate roughly 0 Mb of data
+67: Generating 1-4 interactions: fudge = 0.5
 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00
 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 67: Net Acceleration in X direction, will not be corrected
 67: Net Acceleration in Y direction, will not be corrected
 67: Net Acceleration in Z direction, will not be corrected
-67: This run will generate roughly 0 Mb of data
 67: 
 67: There were 3 NOTEs
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -270345,21 +270772,25 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 0.3%.
-67:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+67:  Average load imbalance: 0.2%.
+67:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
 67:  Part of the total run time spent waiting due to load imbalance: 0.1%.
 67: 
 67: 
-67: NOTE: 45 % of the run time was spent communicating energies,
+67: NOTE: 13 % of the run time was spent in domain decomposition,
+67:       6 % of the run time was spent in pair search,
+67:       you might want to increase nstlist (this has no effect on accuracy)
+67: 
+67: NOTE: 18 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.031        0.008      395.8
+67:        Time:        0.004        0.001      384.2
 67:                  (ns/day)    (hour/ns)
-67: Performance:      197.298        0.122
+67: Performance:     1360.088        0.018
 67: 
 67: 
-67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (12 ms)
+67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms)
 67: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]:
@@ -270377,22 +270808,22 @@
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
 67: Generated 3 of the 3 non-bonded parameter combinations
-67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Generated 3 of the 3 1-4 parameter combinations
 67: 
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
-67: Setting gen_seed to 1670510455
+67: Setting gen_seed to -637784324
 67: 
 67: Velocities were taken from a Maxwell distribution at 0 K
 67: 
+67: This run will generate roughly 0 Mb of data
+67: Generating 1-4 interactions: fudge = 0.5
 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00
 67: Net Acceleration in X direction, will not be corrected
 67: Net Acceleration in Y direction, will not be corrected
 67: Net Acceleration in Z direction, will not be corrected
-67: This run will generate roughly 0 Mb of data
 67: 
 67: There were 3 NOTEs
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -270411,22 +270842,22 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 0.1%.
-67:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 0.0%.
+67:  Average load imbalance: 0.2%.
+67:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 0.1%.
 67: 
 67: 
-67: NOTE: 14 % of the run time was spent in domain decomposition,
+67: NOTE: 12 % of the run time was spent in domain decomposition,
 67:       5 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
-67: NOTE: 20 % of the run time was spent communicating energies,
+67: NOTE: 19 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.001      383.4
+67:        Time:        0.005        0.001      384.6
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1265.370        0.019
+67: Performance:     1302.252        0.018
 67: 
 67: 
 67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms)
@@ -270447,15 +270878,17 @@
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
 67: Generated 3 of the 3 non-bonded parameter combinations
-67: Generating 1-4 interactions: fudge = 0.5
 67: 
 67: Generated 3 of the 3 1-4 parameter combinations
 67: 
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
-67: Setting gen_seed to -360521
+67: Setting gen_seed to -1078363706
 67: 
 67: Velocities were taken from a Maxwell distribution at 0 K
+67: 
+67: This run will generate roughly 0 Mb of data
+67: Generating 1-4 interactions: fudge = 0.5
 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00
 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
@@ -270463,8 +270896,6 @@
 67: Net Acceleration in Y direction, will not be corrected
 67: Net Acceleration in Z direction, will not be corrected
 67: 
-67: This run will generate roughly 0 Mb of data
-67: 
 67: There were 3 NOTEs
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because an NVE ensemble is used
@@ -270478,29 +270909,29 @@
 67: 8 steps,      0.0 ps.
 67: 
 67: Writing final coordinates.
-67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (15 ms)
-67: 
 67: 
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 0.1%.
-67:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+67:  Average load imbalance: 0.8%.
+67:  The balanceable part of the MD step is 60%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 67: 
 67: 
-67: NOTE: 16 % of the run time was spent in domain decomposition,
+67: NOTE: 11 % of the run time was spent in domain decomposition,
 67:       5 % of the run time was spent in pair search,
 67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
-67: NOTE: 18 % of the run time was spent communicating energies,
+67: NOTE: 17 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.005        0.001      385.3
+67:        Time:        0.005        0.001      386.4
 67:                  (ns/day)    (hour/ns)
-67: Performance:     1108.879        0.022
+67: Performance:     1160.054        0.021
 67: 
+67: 
+67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms)
 67: [ RUN      ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3
 67: 
 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]:
@@ -270517,25 +270948,25 @@
 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]:
 67:   Setting nstcalcenergy (100) equal to nstenergy (4)
 67: 
-67: Generated 3 of the 3 non-bonded parameter combinations
 67: Generating 1-4 interactions: fudge = 0.5
+67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
+67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00
+67: Net Acceleration in X direction, will not be corrected
+67: Net Acceleration in Y direction, will not be corrected
+67: Net Acceleration in Z direction, will not be corrected
+67: 
+67: There were 3 NOTEs
+67: Generated 3 of the 3 non-bonded parameter combinations
 67: 
 67: Generated 3 of the 3 1-4 parameter combinations
 67: 
 67: Excluding 2 bonded neighbours molecule type 'SOL'
 67: 
-67: Setting gen_seed to -4460309
+67: Setting gen_seed to -616857653
 67: 
 67: Velocities were taken from a Maxwell distribution at 0 K
-67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00
-67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00
-67: Net Acceleration in X direction, will not be corrected
-67: Net Acceleration in Y direction, will not be corrected
-67: Net Acceleration in Z direction, will not be corrected
 67: 
 67: This run will generate roughly 0 Mb of data
-67: 
-67: There were 3 NOTEs
 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 67: Can not increase nstlist because verlet-buffer-tolerance is not set or used
 67: Using 2 MPI processes
@@ -270552,29 +270983,33 @@
 67: 
 67: Dynamic load balancing report:
 67:  DLB was off during the run due to low measured imbalance.
-67:  Average load imbalance: 0.3%.
-67:  The balanceable part of the MD step is 7%, load imbalance is computed from this.
-67:  Part of the total run time spent waiting due to load imbalance: 0.0%.
+67:  Average load imbalance: 0.1%.
+67:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
+67:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+67: 
 67: 
+67: NOTE: 11 % of the run time was spent in domain decomposition,
+67:       5 % of the run time was spent in pair search,
+67:       you might want to increase nstlist (this has no effect on accuracy)
 67: 
-67: NOTE: 44 % of the run time was spent communicating energies,
+67: NOTE: 18 % of the run time was spent communicating energies,
 67:       you might want to increase some nst* mdp options
 67: 
 67:                Core t (s)   Wall t (s)        (%)
-67:        Time:        0.027        0.007      396.6
+67:        Time:        0.005        0.001      386.0
 67:                  (ns/day)    (hour/ns)
-67: Performance:      231.533        0.104
+67: Performance:     1206.730        0.020
 67: 
 67: 
-67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (11 ms)
-67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (53 ms total)
+67: [       OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (5 ms)
+67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (21 ms total)
 67: 
 67: [----------] Global test environment tear-down
-67: [==========] 28 tests from 7 test suites ran. (32975 ms total)
+67: [==========] 28 tests from 7 test suites ran. (25342 ms total)
 67: [  PASSED  ] 27 tests.
 67: [  SKIPPED ] 1 test, listed below:
 67: [  SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5
-67/89 Test #67: MdrunTestsTwoRanks ...........................   Passed   33.17 sec
+67/89 Test #67: MdrunTestsTwoRanks ...........................   Passed   25.53 sec
 test 68
       Start 68: MdrunSingleRankAlgorithmsTests
 
@@ -270616,7 +271051,7 @@
 68:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 68: starting mdrun 'Alanine dipeptide in vacuo'
 68: 200 steps,      0.4 ps.
-68: Setting the LD random seed to 1021278687
+68: Setting the LD random seed to -143655041
 68: 
 68: Generated 2145 of the 2145 non-bonded parameter combinations
 68: 
@@ -270649,11 +271084,11 @@
 68: Writing final coordinates.
 68: 
 68:                Core t (s)   Wall t (s)        (%)
-68:        Time:        0.224        0.112      199.9
+68:        Time:        0.020        0.010      199.0
 68:                  (ns/day)    (hour/ns)
-68: Performance:      310.469        0.077
-68: [       OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (308 ms)
-68: [----------] 1 test from DispersionCorrectionTest (308 ms total)
+68: Performance:     3389.166        0.007
+68: [       OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (54 ms)
+68: [----------] 1 test from DispersionCorrectionTest (54 ms total)
 68: 
 68: [----------] 1 test from OriresTest
 68: [ RUN      ] OriresTest.OriresCanRun
@@ -270680,7 +271115,7 @@
 68:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 68: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1'
 68: 10 steps,      0.0 ps.
-68: Setting the LD random seed to -50367329
+68: Setting the LD random seed to 1474822078
 68: 
 68: Generated 2145 of the 2145 non-bonded parameter combinations
 68: 
@@ -270707,11 +271142,11 @@
 68: Writing final coordinates.
 68: 
 68:                Core t (s)   Wall t (s)        (%)
-68:        Time:        0.163        0.082      199.9
+68:        Time:        0.007        0.003      197.5
 68:                  (ns/day)    (hour/ns)
-68: Performance:       23.322        1.029
-68: [       OK ] OriresTest.OriresCanRun (713 ms)
-68: [----------] 1 test from OriresTest (713 ms total)
+68: Performance:      575.260        0.042
+68: [       OK ] OriresTest.OriresCanRun (313 ms)
+68: [----------] 1 test from OriresTest (313 ms total)
 68: 
 68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest
 68: [ RUN      ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0
@@ -270743,7 +271178,7 @@
 68:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 68: starting mdrun 'Dipoles'
 68: 20 steps,      0.1 ps.
-68: Setting the LD random seed to -109491201
+68: Setting the LD random seed to -543687942
 68: 
 68: Generated 1 of the 1 non-bonded parameter combinations
 68: 
@@ -270762,13 +271197,13 @@
 68: Writing final coordinates.
 68: 
 68:                Core t (s)   Wall t (s)        (%)
-68:        Time:        0.395        0.197      199.9
+68:        Time:        0.019        0.010      199.1
 68:                  (ns/day)    (hour/ns)
-68: Performance:       22.982        1.044
+68: Performance:      473.975        0.051
 68: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file
 68: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.010         
Reading energy frame      2 time    0.020         
Reading energy frame      3 time    0.030         
Reading energy frame      4 time    0.040         
Reading energy frame      5 time    0.050         
Last energy frame read 5 time    0.050         trr version: GMX_trn_file (single precision)
 68: 
-68: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (45052 ms)
+68: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (39824 ms)
 68: [ RUN      ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1
 68: Test system 'epsilon-surface-constraint' cannot run with 1 ranks.
 68: The supported numbers are > 1.
@@ -270812,7 +271247,7 @@
 68:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 68: starting mdrun 'Dipoles'
 68: 20 steps,      0.1 ps.
-68: Setting the LD random seed to 1476374510
+68: Setting the LD random seed to -58884097
 68: 
 68: Generated 1 of the 1 non-bonded parameter combinations
 68: 
@@ -270829,18 +271264,18 @@
 68: Writing final coordinates.
 68: 
 68:                Core t (s)   Wall t (s)        (%)
-68:        Time:        0.388        0.194      199.9
+68:        Time:        0.010        0.005      198.5
 68:                  (ns/day)    (hour/ns)
-68: Performance:       23.391        1.026
+68: Performance:      910.609        0.026
 68: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file
 68: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.010         
Reading energy frame      2 time    0.020         
Reading energy frame      3 time    0.030         
Reading energy frame      4 time    0.040         
Reading energy frame      5 time    0.050         
Last energy frame read 5 time    0.050         
-68: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (18761 ms)
-68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (63813 ms total)
+68: [       OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16385 ms)
+68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56210 ms total)
 68: 
 68: [----------] Global test environment tear-down
-68: [==========] 5 tests from 3 test suites ran. (64846 ms total)
+68: [==========] 5 tests from 3 test suites ran. (56595 ms total)
 68: [  PASSED  ] 5 tests.
-68/89 Test #68: MdrunSingleRankAlgorithmsTests ...............   Passed   65.35 sec
+68/89 Test #68: MdrunSingleRankAlgorithmsTests ...............   Passed   56.78 sec
 test 69
       Start 69: MdrunNonIntegratorTests
 
@@ -270861,9 +271296,9 @@
 69: 
 69: Coulomb LJ   comb. SIMD    Mcycles  Mcycles/it.   pairs/cycle
 69:                                                 total    useful
-69: Ewald   all  geom. 4xM       0.359     0.3592   3.3143   1.7534
-69: [       OK ] NonbondedBenchTest.BasicEndToEndTest (35 ms)
-69: [----------] 1 test from NonbondedBenchTest (35 ms total)
+69: Ewald   all  geom. 4xM       0.256     0.2564   4.6425   2.4561
+69: [       OK ] NonbondedBenchTest.BasicEndToEndTest (37 ms)
+69: [----------] 1 test from NonbondedBenchTest (37 ms total)
 69: 
 69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0
@@ -270927,7 +271362,7 @@
 69: Excluding 2 bonded neighbours molecule type 'SOL'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (353 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (160 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -270992,7 +271427,7 @@
 69: Excluding 2 bonded neighbours molecule type 'SOL'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (175 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (132 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -271057,7 +271492,7 @@
 69: turning H bonds into constraints...
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (82 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (48 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -271129,7 +271564,7 @@
 69: turning H bonds into constraints...
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (89 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (49 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -271210,7 +271645,7 @@
 69: Converted   15      Constraints with virtual sites to connections, 7 left
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (78 ms)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (7 ms)
 69: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -271298,8 +271733,8 @@
 69: Converted   15      Constraints with virtual sites to connections, 7 left
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (111 ms)
-69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (891 ms total)
+69: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (8 ms)
+69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (406 ms total)
 69: 
 69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0
@@ -271351,7 +271786,7 @@
 69: Excluding 1 bonded neighbours molecule type 'Argon'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (10 ms)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -271404,7 +271839,7 @@
 69: Excluding 1 bonded neighbours molecule type 'Argon'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (14 ms)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -271465,7 +271900,7 @@
 69: Excluding 1 bonded neighbours molecule type 'Argon'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (14 ms)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -271528,7 +271963,7 @@
 69: Excluding 3 bonded neighbours molecule type 'Glycine'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (77 ms)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (49 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -271594,7 +272029,7 @@
 69: Excluding 3 bonded neighbours molecule type 'Glycine'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (82 ms)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (48 ms)
 69: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
@@ -271676,8 +272111,8 @@
 69: Excluding 3 bonded neighbours molecule type 'Glycine'
 69: 
 69: This run will generate roughly 0 Mb of data
-69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (79 ms)
-69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (278 ms total)
+69: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (48 ms)
+69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (156 ms total)
 69: 
 69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0
@@ -271728,9 +272163,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.116        0.058      199.8
+69:        Time:        0.001        0.001      192.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       25.304        0.948
+69: Performance:     2023.183        0.012
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -271746,18 +272181,18 @@
 69: trr version: GMX_trn_file (single precision)
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 50 % of the run time was spent in pair search,
+69: NOTE: 20 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.034        0.017      199.7
+69:        Time:        0.001        0.000      191.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       86.924        0.276
+69: Performance:     4653.016        0.005
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (86 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (5 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]:
@@ -271806,9 +272241,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.130        0.065      199.9
+69:        Time:        0.002        0.001      195.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:       22.578        1.063
+69: Performance:     1592.296        0.015
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -271823,18 +272258,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 49 % of the run time was spent in pair search,
+69: NOTE: 20 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.033        0.017      199.6
+69:        Time:        0.001        0.000      191.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       88.519        0.271
+69: Performance:     4457.738        0.005
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (89 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (6 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]:
@@ -271879,9 +272314,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.110        0.055      199.9
+69:        Time:        0.001        0.001      193.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       26.627        0.901
+69: Performance:     2089.754        0.011
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744
 69: 
@@ -271897,18 +272332,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 43 % of the run time was spent in pair search,
+69: NOTE: 21 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.039        0.019      199.7
+69:        Time:        0.001        0.000      191.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:       75.911        0.316
+69: Performance:     4635.511        0.005
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (84 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (5 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]:
@@ -271953,9 +272388,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.111        0.056      199.8
+69:        Time:        0.001        0.001      192.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       26.452        0.907
+69: Performance:     2130.219        0.011
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 69: 
@@ -271971,18 +272406,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 43 % of the run time was spent in pair search,
+69: NOTE: 21 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.038        0.019      199.7
+69:        Time:        0.001        0.000      190.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       77.323        0.310
+69: Performance:     4653.016        0.005
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (85 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (6 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]:
@@ -272040,9 +272475,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.127        0.064      199.8
+69:        Time:        0.002        0.001      190.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:       23.071        1.040
+69: Performance:     1764.707        0.014
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -272057,18 +272492,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 41 % of the run time was spent in pair search,
+69: NOTE: 22 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.030        0.015      199.6
+69:        Time:        0.001        0.000      190.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:       98.388        0.244
+69: Performance:     4281.163        0.006
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (225 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (132 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]:
@@ -272126,9 +272561,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.160        0.080      199.9
+69:        Time:        0.002        0.001      195.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       18.404        1.304
+69: Performance:     1352.194        0.018
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -272143,18 +272578,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 41 % of the run time was spent in pair search,
+69: NOTE: 22 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.030        0.015      199.6
+69:        Time:        0.001        0.000      191.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       98.233        0.244
+69: Performance:     4546.564        0.005
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (237 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (132 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]:
@@ -272208,9 +272643,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.126        0.063      199.8
+69:        Time:        0.002        0.001      192.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       23.220        1.034
+69: Performance:     1821.045        0.013
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832
 69: 
@@ -272226,18 +272661,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 43 % of the run time was spent in pair search,
+69: NOTE: 25 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.038        0.019      199.7
+69:        Time:        0.001        0.000      190.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       77.334        0.310
+69: Performance:     3923.945        0.006
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (229 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (133 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]:
@@ -272291,9 +272726,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.153        0.077      199.9
+69:        Time:        0.002        0.001      192.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       19.168        1.252
+69: Performance:     1800.290        0.013
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 69: 
@@ -272309,18 +272744,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 37 % of the run time was spent in pair search,
+69: NOTE: 25 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.034        0.017      199.7
+69:        Time:        0.001        0.000      191.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       86.608        0.277
+69: Performance:     4016.032        0.006
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (240 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (132 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]:
@@ -272403,9 +272838,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.409        0.205      199.9
+69:        Time:        0.003        0.002      195.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:        7.173        3.346
+69: Performance:      873.100        0.027
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -272422,18 +272857,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 39 % of the run time was spent in pair search,
+69: NOTE: 19 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.053        0.027      199.8
+69:        Time:        0.001        0.001      193.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       55.124        0.435
+69: Performance:     2481.109        0.010
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (269 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (13 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]:
@@ -272516,9 +272951,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.488        0.244      199.9
+69:        Time:        0.004        0.002      196.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:        6.018        3.988
+69: Performance:      734.891        0.033
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -272535,18 +272970,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 39 % of the run time was spent in pair search,
+69: NOTE: 20 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.052        0.026      199.8
+69:        Time:        0.001        0.001      193.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       55.997        0.429
+69: Performance:     2625.999        0.009
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (304 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (13 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]:
@@ -272624,9 +273059,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.404        0.202      199.9
+69:        Time:        0.003        0.002      195.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:        7.266        3.303
+69: Performance:      872.111        0.028
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865
 69: 
@@ -272644,18 +273079,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 35 % of the run time was spent in pair search,
+69: NOTE: 21 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.057        0.029      199.8
+69:        Time:        0.001        0.001      193.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       51.332        0.468
+69: Performance:     2368.548        0.010
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (322 ms)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (70 ms)
 69: [ RUN      ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]:
@@ -272733,9 +273168,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.072        0.036      199.7
+69:        Time:        0.004        0.002      196.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       40.852        0.587
+69: Performance:      667.164        0.036
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81
 69: 
@@ -272753,19 +273188,19 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 36 % of the run time was spent in pair search,
+69: NOTE: 20 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.057        0.029      199.8
+69:        Time:        0.001        0.001      194.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:       51.105        0.470
+69: Performance:     2357.671        0.010
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (126 ms)
-69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2301 ms total)
+69: [       OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (35 ms)
+69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (688 ms total)
 69: 
 69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0
@@ -272832,9 +273267,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.176        0.088      199.8
+69:        Time:        0.003        0.002      194.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.677        1.439
+69: Performance:      948.221        0.025
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -272849,18 +273284,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 18 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      193.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.337        0.385
+69: Performance:     1950.790        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (134 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]:
@@ -272925,9 +273360,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.174        0.087      199.8
+69:        Time:        0.003        0.002      194.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.892        1.421
+69: Performance:      952.915        0.025
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -272942,18 +273377,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      193.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.360        0.385
+69: Performance:     2046.709        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (134 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]:
@@ -273018,9 +273453,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.174        0.087      199.8
+69:        Time:        0.003        0.002      194.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.902        1.420
+69: Performance:      932.717        0.026
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -273035,18 +273470,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      193.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.244        0.386
+69: Performance:     2040.607        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (133 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]:
@@ -273111,9 +273546,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.175        0.088      199.8
+69:        Time:        0.003        0.002      194.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.785        1.430
+69: Performance:      960.791        0.025
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -273128,18 +273563,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      193.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.325        0.385
+69: Performance:     2005.402        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (133 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]:
@@ -273204,9 +273639,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.176        0.088      199.8
+69:        Time:        0.003        0.002      194.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.690        1.438
+69: Performance:      972.316        0.025
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -273221,18 +273656,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      192.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.366        0.385
+69: Performance:     2021.856        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (133 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]:
@@ -273297,9 +273732,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.175        0.088      199.8
+69:        Time:        0.003        0.002      194.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.737        1.434
+69: Performance:      975.704        0.025
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -273314,18 +273749,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      193.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.319        0.385
+69: Performance:     1978.989        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (135 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]:
@@ -273390,9 +273825,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.174        0.087      199.8
+69:        Time:        0.003        0.002      194.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.827        1.426
+69: Performance:      967.278        0.025
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -273407,18 +273842,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      193.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.235        0.386
+69: Performance:     2052.847        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (134 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]:
@@ -273483,9 +273918,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.174        0.087      199.8
+69:        Time:        0.003        0.002      194.8
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.829        1.426
+69: Performance:      949.390        0.025
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -273500,18 +273935,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      193.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.383        0.385
+69: Performance:     2084.803        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (133 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]:
@@ -273576,9 +274011,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.174        0.087      199.8
+69:        Time:        0.003        0.002      194.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.858        1.424
+69: Performance:      934.982        0.026
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -273593,18 +274028,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      192.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.323        0.385
+69: Performance:     2033.199        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (134 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]:
@@ -273669,9 +274104,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.176        0.088      199.8
+69:        Time:        0.003        0.002      194.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.711        1.436
+69: Performance:      959.146        0.025
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -273686,18 +274121,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 15 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.002        0.001      194.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.375        0.385
+69: Performance:     1768.761        0.014
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (135 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]:
@@ -273762,9 +274197,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.174        0.087      199.8
+69:        Time:        0.003        0.002      194.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       16.906        1.420
+69: Performance:      973.545        0.025
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -273779,18 +274214,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      192.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.302        0.385
+69: Performance:     1999.544        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (134 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (12 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]:
@@ -273855,9 +274290,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.224        0.112      199.9
+69:        Time:        0.004        0.002      197.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.092        1.833
+69: Performance:      743.225        0.032
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -273872,18 +274307,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.023      199.6
+69:        Time:        0.001        0.001      193.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.590        0.383
+69: Performance:     2061.089        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (155 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]:
@@ -273948,9 +274383,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.222        0.111      199.9
+69:        Time:        0.004        0.002      197.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.250        1.811
+69: Performance:      699.352        0.034
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -273965,18 +274400,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      188.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.240        0.386
+69: Performance:     2024.513        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (155 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]:
@@ -274041,9 +274476,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.223        0.112      199.9
+69:        Time:        0.004        0.002      197.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.140        1.826
+69: Performance:      763.016        0.031
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -274058,18 +274493,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      193.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.260        0.385
+69: Performance:     1981.535        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (156 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]:
@@ -274134,9 +274569,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.223        0.111      199.9
+69:        Time:        0.004        0.002      197.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.192        1.819
+69: Performance:      746.558        0.032
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -274151,18 +274586,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      193.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.339        0.385
+69: Performance:     2079.876        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (155 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]:
@@ -274227,9 +274662,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.223        0.111      199.9
+69:        Time:        0.004        0.002      197.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.192        1.819
+69: Performance:      689.336        0.035
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -274244,18 +274679,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      192.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.388        0.385
+69: Performance:     1966.356        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (155 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]:
@@ -274320,9 +274755,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.222        0.111      199.9
+69:        Time:        0.004        0.002      197.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.233        1.814
+69: Performance:      746.467        0.032
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -274337,18 +274772,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      192.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.308        0.385
+69: Performance:     2000.193        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (154 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]:
@@ -274413,9 +274848,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.223        0.112      199.9
+69:        Time:        0.004        0.002      197.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.140        1.827
+69: Performance:      724.946        0.033
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -274430,18 +274865,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      193.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.282        0.385
+69: Performance:     2061.089        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (156 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]:
@@ -274506,9 +274941,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.223        0.112      199.9
+69:        Time:        0.004        0.002      197.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.149        1.825
+69: Performance:      742.509        0.032
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -274523,18 +274958,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      192.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.402        0.385
+69: Performance:     1947.706        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (156 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]:
@@ -274599,9 +275034,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.222        0.111      199.9
+69:        Time:        0.004        0.002      197.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.256        1.811
+69: Performance:      758.507        0.032
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -274616,18 +275051,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      193.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.492        0.384
+69: Performance:     2057.647        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (154 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]:
@@ -274692,9 +275127,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.223        0.111      199.9
+69:        Time:        0.004        0.002      197.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.183        1.821
+69: Performance:      720.622        0.033
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -274709,18 +275144,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      192.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.433        0.384
+69: Performance:     2073.576        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (154 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]:
@@ -274785,9 +275220,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.222        0.111      199.9
+69:        Time:        0.004        0.002      197.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.229        1.814
+69: Performance:      750.651        0.032
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Can not increase nstlist because an NVE ensemble is used
 69: Using 1 MPI process
@@ -274802,18 +275237,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 44 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.047        0.024      199.6
+69:        Time:        0.001        0.001      192.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       62.318        0.385
+69: Performance:     2002.143        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (154 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (13 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]:
@@ -274873,9 +275308,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.212        0.106      199.8
+69:        Time:        0.003        0.002      195.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.878        1.729
+69: Performance:      841.381        0.029
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 69: 
@@ -274891,18 +275326,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 40 % of the run time was spent in pair search,
+69: NOTE: 26 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.051        0.026      199.7
+69:        Time:        0.002        0.001      193.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       57.441        0.418
+69: Performance:     1693.401        0.014
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (165 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (23 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]:
@@ -274962,9 +275397,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.212        0.106      199.9
+69:        Time:        0.003        0.002      195.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.833        1.735
+69: Performance:      836.128        0.029
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 69: 
@@ -274980,18 +275415,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 40 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.051        0.026      199.7
+69:        Time:        0.001        0.001      192.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       57.052        0.421
+69: Performance:     1899.659        0.013
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (165 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (24 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]:
@@ -275051,9 +275486,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.210        0.105      199.9
+69:        Time:        0.003        0.002      195.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.985        1.716
+69: Performance:      837.265        0.029
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 69: 
@@ -275069,18 +275504,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 40 % of the run time was spent in pair search,
+69: NOTE: 16 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.051        0.026      199.7
+69:        Time:        0.002        0.001      192.7
 69:                  (ns/day)    (hour/ns)
-69: Performance:       57.349        0.418
+69: Performance:     1886.859        0.013
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (164 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (24 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]:
@@ -275140,9 +275575,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.212        0.106      199.9
+69:        Time:        0.004        0.002      195.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.871        1.730
+69: Performance:      787.598        0.030
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 69: 
@@ -275158,18 +275593,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 40 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.051        0.026      199.7
+69:        Time:        0.001        0.001      193.3
 69:                  (ns/day)    (hour/ns)
-69: Performance:       57.403        0.418
+69: Performance:     1904.945        0.013
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (166 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (24 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]:
@@ -275229,9 +275664,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.211        0.105      199.9
+69:        Time:        0.003        0.002      195.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.924        1.724
+69: Performance:      822.839        0.029
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 69: 
@@ -275247,18 +275682,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 40 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.051        0.026      199.7
+69:        Time:        0.002        0.001      193.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:       57.558        0.417
+69: Performance:     1882.247        0.013
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (163 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (24 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]:
@@ -275318,9 +275753,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.210        0.105      199.9
+69:        Time:        0.003        0.002      195.4
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.954        1.720
+69: Performance:      820.537        0.029
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 69: 
@@ -275336,18 +275771,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 40 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.051        0.026      199.7
+69:        Time:        0.002        0.001      193.6
 69:                  (ns/day)    (hour/ns)
-69: Performance:       57.553        0.417
+69: Performance:     1881.097        0.013
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (163 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (23 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]:
@@ -275407,9 +275842,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.211        0.105      199.9
+69:        Time:        0.003        0.002      195.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.932        1.723
+69: Performance:      838.404        0.029
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 69: 
@@ -275425,18 +275860,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 40 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.051        0.026      199.6
+69:        Time:        0.001        0.001      193.5
 69:                  (ns/day)    (hour/ns)
-69: Performance:       57.364        0.418
+69: Performance:     1895.567        0.013
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (164 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (24 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]:
@@ -275496,9 +275931,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.211        0.105      199.9
+69:        Time:        0.003        0.002      194.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.931        1.723
+69: Performance:      844.380        0.028
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 69: 
@@ -275514,18 +275949,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 40 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.051        0.026      199.6
+69:        Time:        0.001        0.001      193.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       57.294        0.419
+69: Performance:     1920.983        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (165 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (24 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]:
@@ -275585,9 +276020,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.210        0.105      199.9
+69:        Time:        0.003        0.002      195.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.964        1.719
+69: Performance:      862.466        0.028
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 69: 
@@ -275603,18 +276038,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 40 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.051        0.026      199.7
+69:        Time:        0.001        0.001      193.0
 69:                  (ns/day)    (hour/ns)
-69: Performance:       57.557        0.417
+69: Performance:     1942.180        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (163 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (23 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]:
@@ -275674,9 +276109,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.212        0.106      199.9
+69:        Time:        0.003        0.002      195.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.836        1.735
+69: Performance:      852.559        0.028
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 69: 
@@ -275692,18 +276127,18 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 40 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.051        0.026      199.6
+69:        Time:        0.001        0.001      192.9
 69:                  (ns/day)    (hour/ns)
-69: Performance:       57.329        0.419
+69: Performance:     1900.245        0.013
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (164 ms)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (23 ms)
 69: [ RUN      ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32
 69: 
 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]:
@@ -275763,9 +276198,9 @@
 69: Writing final coordinates.
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.212        0.106      199.9
+69:        Time:        0.003        0.002      195.2
 69:                  (ns/day)    (hour/ns)
-69: Performance:       13.853        1.732
+69: Performance:      853.268        0.028
 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864
 69: 
@@ -275781,24 +276216,24 @@
 69: 
 69: 
Reading frame       0 time    0.000   
Reading frame       1 time    0.004   
Reading frame       2 time    0.008   
Reading frame       3 time    0.012   
Reading frame       4 time    0.016   
Last frame          4 time    0.016   
 69: 
-69: NOTE: 41 % of the run time was spent in pair search,
+69: NOTE: 17 % of the run time was spent in pair search,
 69:       you might want to increase nstlist (this has no effect on accuracy)
 69: 
 69:                Core t (s)   Wall t (s)        (%)
-69:        Time:        0.051        0.026      199.7
+69:        Time:        0.001        0.001      193.1
 69:                  (ns/day)    (hour/ns)
-69: Performance:       57.481        0.418
+69: Performance:     1952.026        0.012
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file
 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file
 69: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 69: 
-69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (166 ms)
-69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (5002 ms total)
+69: [       OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (24 ms)
+69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (553 ms total)
 69: 
 69: [----------] Global test environment tear-down
-69: [==========] 58 tests from 5 test suites ran. (8529 ms total)
+69: [==========] 58 tests from 5 test suites ran. (1860 ms total)
 69: [  PASSED  ] 58 tests.
-69/89 Test #69: MdrunNonIntegratorTests ......................   Passed    9.06 sec
+69/89 Test #69: MdrunNonIntegratorTests ......................   Passed    2.05 sec
 test 70
       Start 70: MdrunTpiTests
 
@@ -275835,7 +276270,7 @@
 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 70: 
 70: This run will generate roughly 0 Mb of data
-70: [       OK ] Simple/TpiTest.ReproducesOutput/0 (306 ms)
+70: [       OK ] Simple/TpiTest.ReproducesOutput/0 (183 ms)
 70: [ RUN      ] Simple/TpiTest.ReproducesOutput/1
 70: Generating 1-4 interactions: fudge = 0.5
 70: Number of degrees of freedom in T-Coupling group System is 1308.00
@@ -275863,13 +276298,13 @@
 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
 70: 
 70: This run will generate roughly 0 Mb of data
-70: [       OK ] Simple/TpiTest.ReproducesOutput/1 (286 ms)
-70: [----------] 2 tests from Simple/TpiTest (592 ms total)
+70: [       OK ] Simple/TpiTest.ReproducesOutput/1 (135 ms)
+70: [----------] 2 tests from Simple/TpiTest (318 ms total)
 70: 
 70: [----------] Global test environment tear-down
-70: [==========] 2 tests from 1 test suite ran. (596 ms total)
+70: [==========] 2 tests from 1 test suite ran. (327 ms total)
 70: [  PASSED  ] 2 tests.
-70/89 Test #70: MdrunTpiTests ................................   Passed    0.92 sec
+70/89 Test #70: MdrunTpiTests ................................   Passed    0.51 sec
 test 71
       Start 71: MdrunMpiTests
 
@@ -275879,14 +276314,14 @@
 71: [==========] Running 28 tests from 4 test suites.
 71: [----------] Global test environment set-up.
 71: [----------] 4 tests from MimicTest
+71: [ RUN      ] MimicTest.OneQuantumMol
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]:
 71:   For a correct single-point energy evaluation with nsteps = 0, use
 71:   continuation = yes to avoid constraining the input coordinates.
 71: 
+71: Setting the LD random seed to -268585239
 71: Generating 1-4 interactions: fudge = 0.5
-71: [ RUN      ] MimicTest.OneQuantumMol
-71: Setting the LD random seed to -1345867820
 71: 
 71: Generated 10 of the 10 non-bonded parameter combinations
 71: 
@@ -275907,9 +276342,9 @@
 71: 
 71: 
 71: 
-71: This run will generate roughly 0 Mb of data
-71: 
 71: There were 3 NOTEs
+71: 
+71: This run will generate roughly 0 Mb of data
 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 2 MPI processes
@@ -275921,31 +276356,31 @@
 71: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/4water.gro'
 71: 
 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
-71: 
Reading frame       0 time    0.000   [       OK ] MimicTest.OneQuantumMol (19 ms)
-71: 
Last frame          0 time    0.000   
+71: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 71: 
-71: NOTE: 30 % of the run time was spent in domain decomposition,
-71:       9 % of the run time was spent in pair search,
+71: NOTE: 23 % of the run time was spent in domain decomposition,
+71:       10 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
-71: NOTE: 8 % of the run time was spent communicating energies,
+71: NOTE: 12 % of the run time was spent communicating energies,
 71:       you might want to increase some nst* mdp options
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.000      379.1
+71:        Time:        0.002        0.001      378.5
 71:                  (ns/day)    (hour/ns)
-71: Performance:      206.136        0.116
+71: Performance:      131.395        0.183
 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [ RUN      ] MimicTest.AllQuantumMol
+71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] MimicTest.OneQuantumMol (11 ms)
+71: [ RUN      ] MimicTest.AllQuantumMol
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]:
 71:   For a correct single-point energy evaluation with nsteps = 0, use
 71:   continuation = yes to avoid constraining the input coordinates.
 71: 
-71: Setting the LD random seed to -9670665
+71: Setting the LD random seed to -8225
+71: Generating 1-4 interactions: fudge = 0.5
 71: 
 71: Generated 10 of the 10 non-bonded parameter combinations
-71: Generating 1-4 interactions: fudge = 0.5
 71: 
 71: Generated 10 of the 10 1-4 parameter combinations
 71: 
@@ -275978,36 +276413,35 @@
 71: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/4water.gro'
 71: 
 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
-71: 
Reading frame       0 time    0.000   [       OK ] MimicTest.AllQuantumMol (8 ms)
-71: 
Last frame          0 time    0.000   
+71: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 71: 
-71: NOTE: 32 % of the run time was spent in domain decomposition,
-71:       11 % of the run time was spent in pair search,
+71: NOTE: 16 % of the run time was spent in domain decomposition,
+71:       24 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
-71: NOTE: 5 % of the run time was spent communicating energies,
+71: NOTE: 23 % of the run time was spent communicating energies,
 71:       you might want to increase some nst* mdp options
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.000      376.9
+71:        Time:        0.003        0.001      384.4
 71:                  (ns/day)    (hour/ns)
-71: Performance:      254.218        0.094
+71: Performance:      105.545        0.227
 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [ RUN      ] MimicTest.TwoQuantumMol
+71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] MimicTest.AllQuantumMol (9 ms)
+71: [ RUN      ] MimicTest.TwoQuantumMol
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]:
 71:   For a correct single-point energy evaluation with nsteps = 0, use
 71:   continuation = yes to avoid constraining the input coordinates.
 71: 
-71: Setting the LD random seed to -4198410
+71: Setting the LD random seed to 1878425587
 71: 
 71: Generated 10 of the 10 non-bonded parameter combinations
-71: 
 71: Generating 1-4 interactions: fudge = 0.5
+71: 
 71: Generated 10 of the 10 1-4 parameter combinations
 71: 
 71: Excluding 2 bonded neighbours molecule type 'SOL'
-71: 
 71: Number of degrees of freedom in T-Coupling group rest is 21.00
 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 71: 
@@ -276021,9 +276455,10 @@
 71:   You might want to consider using PME electrostatics.
 71: 
 71: 
-71: This run will generate roughly 0 Mb of data
 71: 
 71: There were 3 NOTEs
+71: 
+71: This run will generate roughly 0 Mb of data
 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 2 MPI processes
@@ -276035,36 +276470,35 @@
 71: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/4water.gro'
 71: 
 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms.
-71: 
Reading frame       0 time    0.000   [       OK ] MimicTest.TwoQuantumMol (10 ms)
-71: 
Last frame          0 time    0.000   
+71: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 71: 
-71: NOTE: 33 % of the run time was spent in domain decomposition,
-71:       9 % of the run time was spent in pair search,
+71: NOTE: 28 % of the run time was spent in domain decomposition,
+71:       10 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
-71: NOTE: 5 % of the run time was spent communicating energies,
+71: NOTE: 9 % of the run time was spent communicating energies,
 71:       you might want to increase some nst* mdp options
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.001        0.000      375.2
+71:        Time:        0.002        0.000      377.7
 71:                  (ns/day)    (hour/ns)
-71: Performance:      225.576        0.106
+71: Performance:      173.184        0.139
 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [ RUN      ] MimicTest.BondCuts
+71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] MimicTest.TwoQuantumMol (7 ms)
+71: [ RUN      ] MimicTest.BondCuts
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]:
 71:   For a correct single-point energy evaluation with nsteps = 0, use
 71:   continuation = yes to avoid constraining the input coordinates.
 71: 
-71: Setting the LD random seed to -18876465
+71: Setting the LD random seed to 2120088575
+71: Generating 1-4 interactions: fudge = 0.5
 71: 
 71: Generated 2211 of the 2211 non-bonded parameter combinations
 71: 
-71: Generating 1-4 interactions: fudge = 0.5
 71: Generated 2211 of the 2211 1-4 parameter combinations
 71: 
 71: Excluding 3 bonded neighbours molecule type 'Protein_chain_A'
-71: 
 71: Number of degrees of freedom in T-Coupling group rest is 66.00
 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 71: 
@@ -276072,6 +276506,7 @@
 71:   NVE simulation: will use the initial temperature of 300.368 K for
 71:   determining the Verlet buffer size
 71: 
+71: 
 71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K
 71: 
 71: Calculated rlist for 1x1 atom pair-list as 1.051 nm, buffer size 0.051 nm
@@ -276080,13 +276515,13 @@
 71: 
 71: Note that mdrun will redetermine rlist based on the actual pair-list setup
 71: 
+71: This run will generate roughly 0 Mb of data
 71: 
 71: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]:
 71:   You are using a plain Coulomb cut-off, which might produce artifacts.
 71:   You might want to consider using PME electrostatics.
 71: 
 71: 
-71: This run will generate roughly 0 Mb of data
 71: 
 71: There were 3 NOTEs
 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -276100,30 +276535,32 @@
 71: starting md rerun 'UNNAMED in water', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/ala.gro'
 71: 
 71: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms.
-71: 
Reading frame       0 time    0.000   [       OK ] MimicTest.BondCuts (10 ms)
-71: 
Last frame          0 time    0.000   
+71: 
Reading frame       0 time    0.000   
Last frame          0 time    0.000   
 71: 
-71: NOTE: 25 % of the run time was spent in domain decomposition,
+71: NOTE: 19 % of the run time was spent in domain decomposition,
 71:       11 % of the run time was spent in pair search,
 71:       you might want to increase nstlist (this has no effect on accuracy)
 71: 
+71: NOTE: 7 % of the run time was spent communicating energies,
+71:       you might want to increase some nst* mdp options
+71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.002        0.000      381.9
+71:        Time:        0.002        0.001      381.2
 71:                  (ns/day)    (hour/ns)
-71: Performance:      202.000        0.119
+71: Performance:      156.235        0.154
 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [----------] 4 tests from MimicTest (50 ms total)
+71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] MimicTest.BondCuts (16 ms)
+71: [----------] 4 tests from MimicTest (45 ms total)
 71: 
 71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest
-71: Setting the LD random seed to 938981915
+71: Setting the LD random seed to -335841281
 71: 
 71: Generated 3 of the 3 non-bonded parameter combinations
 71: 
-71: Generating 1-4 interactions: fudge = 0.5
 71: Generated 3 of the 3 1-4 parameter combinations
+71: Generating 1-4 interactions: fudge = 0.5
 71: 
 71: Excluding 2 bonded neighbours molecule type 'SOL'
-71: 
 71: Number of degrees of freedom in T-Coupling group rest is 9.00
 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 71: 
@@ -276131,13 +276568,14 @@
 71:   NVE simulation with an initial temperature of zero: will use a Verlet
 71:   buffer of 10%. Check your energy drift!
 71: 
+71: 
 71: This run will generate roughly 0 Mb of data
 71: 
 71: There was 1 NOTE
-71: Setting the LD random seed to 1877733237
+71: Setting the LD random seed to 2125231610
+71: Generating 1-4 interactions: fudge = 0.5
 71: 
 71: Generated 3 of the 3 non-bonded parameter combinations
-71: Generating 1-4 interactions: fudge = 0.5
 71: 
 71: Generated 3 of the 3 1-4 parameter combinations
 71: 
@@ -276153,12 +276591,12 @@
 71: Note that mdrun will redetermine rlist based on the actual pair-list setup
 71: 
 71: This run will generate roughly 0 Mb of data
-71: Setting the LD random seed to -740360449
+71: Setting the LD random seed to 2069356284
 71: 
 71: Generated 3 of the 3 non-bonded parameter combinations
-71: Generating 1-4 interactions: fudge = 0.5
 71: 
 71: Generated 3 of the 3 1-4 parameter combinations
+71: Generating 1-4 interactions: fudge = 0.5
 71: 
 71: Excluding 2 bonded neighbours molecule type 'SOL'
 71: Number of degrees of freedom in T-Coupling group rest is 9.00
@@ -276166,15 +276604,12 @@
 71: 
 71: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3
 71: Calculating fourier grid dimensions for X Y Z
+71: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]:
 71:   NVE simulation with an initial temperature of zero: will use a Verlet
 71:   buffer of 10%. Check your energy drift!
 71: 
-71: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108
-71: 
-71: Estimate for the relative computational load of the PME mesh part: 1.00
-71: 
 71: 
 71: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]:
 71:   The optimal PME mesh load for parallel simulations is below 0.5
@@ -276182,19 +276617,22 @@
 71:   for higher performance, increase the cut-off and the PME grid spacing.
 71: 
 71: 
-71: This run will generate roughly 0 Mb of data
 71: 
 71: There were 2 NOTEs
-71: Setting the LD random seed to 1148188367
 71: 
-71: Generated 3 of the 3 non-bonded parameter combinations
+71: Estimate for the relative computational load of the PME mesh part: 1.00
+71: 
+71: This run will generate roughly 0 Mb of data
+71: Setting the LD random seed to -8410243
 71: Generating 1-4 interactions: fudge = 0.5
 71: 
+71: Generated 3 of the 3 non-bonded parameter combinations
+71: 
 71: Generated 3 of the 3 1-4 parameter combinations
 71: 
 71: Excluding 2 bonded neighbours molecule type 'SOL'
-71: 
 71: Number of degrees of freedom in T-Coupling group System is 9.00
+71: 
 71: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3
 71: 
 71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
@@ -276209,6 +276647,7 @@
 71: 
 71: Estimate for the relative computational load of the PME mesh part: 1.00
 71: 
+71: This run will generate roughly 0 Mb of data
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]:
 71:   The optimal PME mesh load for parallel simulations is below 0.5
@@ -276216,10 +276655,9 @@
 71:   for higher performance, increase the cut-off and the PME grid spacing.
 71: 
 71: 
-71: This run will generate roughly 0 Mb of data
-71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0
 71: 
 71: There was 1 NOTE
+71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0
 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
 71: Using 2 MPI processes
@@ -276237,17 +276675,17 @@
 71: Dynamic load balancing report:
 71:  DLB was off during the run due to low measured imbalance.
 71:  Average load imbalance: 0.9%.
-71:  The balanceable part of the MD step is 60%, load imbalance is computed from this.
-71:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+71:  The balanceable part of the MD step is 61%, load imbalance is computed from this.
+71:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 71: 
 71: 
 71: NOTE: 24 % of the run time was spent communicating energies,
 71:       you might want to increase some nst* mdp options
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.011        0.003      390.6
+71:        Time:        0.011        0.003      392.3
 71:                  (ns/day)    (hour/ns)
-71: Performance:      660.976        0.036
+71: Performance:      675.647        0.036
 71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms)
@@ -276268,14 +276706,14 @@
 71: 
 71: Writing final coordinates.
 71: 
-71: NOTE: 14 % of the run time was spent communicating energies,
+71: NOTE: 16 % of the run time was spent communicating energies,
 71:       you might want to increase some nst* mdp options
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.007        0.002      388.4
+71:        Time:        0.008        0.002      390.3
 71:                  (ns/day)    (hour/ns)
-71: Performance:     1010.912        0.024
-71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (8 ms)
+71: Performance:      858.787        0.028
+71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
@@ -276293,20 +276731,20 @@
 71: 20 steps,      0.0 ps.
 71: 
 71: Writing final coordinates.
-71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (13336 ms)
 71: 
 71: 
 71: Dynamic load balancing report:
 71:  DLB was off during the run due to low measured imbalance.
-71:  Average load imbalance: 1.6%.
-71:  The balanceable part of the MD step is 8%, load imbalance is computed from this.
-71:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+71:  Average load imbalance: 2.0%.
+71:  The balanceable part of the MD step is 13%, load imbalance is computed from this.
+71:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 71: 
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.056        0.014      398.6
+71:        Time:        0.034        0.009      398.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:      129.916        0.185
+71: Performance:      212.286        0.113
+71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9710 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1
 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 71: Can not increase nstlist because an NVE ensemble is used
@@ -276322,10 +276760,10 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:       11.244        2.811      400.0
+71:        Time:       10.211        2.553      400.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:        0.645       37.185
-71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5608 ms)
+71: Performance:        0.711       33.768
+71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5098 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0
@@ -276344,10 +276782,10 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.043        0.011      397.8
+71:        Time:        0.032        0.008      397.6
 71:                  (ns/day)    (hour/ns)
-71: Performance:      168.562        0.142
-71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (20 ms)
+71: Performance:      226.533        0.106
+71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (17 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1
 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 71: Changing nstlist from 10 to 100, rlist from 1 to 1
@@ -276364,13 +276802,13 @@
 71: Writing final coordinates.
 71: 
 71:                Core t (s)   Wall t (s)        (%)
-71:        Time:        0.049        0.012      395.4
+71:        Time:        0.038        0.010      395.0
 71:                  (ns/day)    (hour/ns)
-71: Performance:      147.747        0.162
-71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (21 ms)
+71: Performance:      189.152        0.127
+71: [       OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (18 ms)
 71: [ RUN      ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms)
-71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (19003 ms total)
+71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (14855 ms total)
 71: 
 71: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest
 71: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0
@@ -276421,8 +276859,6 @@
 71: Steepest Descents:
 71:    Tolerance (Fmax)   =  1.00000e+01
 71:    Number of steps    =            4
-71: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (150 ms)
-71: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1
 71: 
 71: Energy minimization reached the maximum number of steps before the forces
 71: reached the requested precision Fmax < 10.
@@ -276434,7 +276870,9 @@
 71: Maximum force     =  1.8629709e+02 on atom 13
 71: Norm of force     =  8.7721970e+01
 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         
+71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (145 ms)
+71: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1
+71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
 71:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 71:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -276451,7 +276889,6 @@
 71: Generated 330891 of the 330891 1-4 parameter combinations
 71: 
 71: Excluding 2 bonded neighbours molecule type 'SOL'
-71: 
 71: Number of degrees of freedom in T-Coupling group System is 27.00
 71: 
 71: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -276459,6 +276896,7 @@
 71:   You might want to consider using PME electrostatics.
 71: 
 71: 
+71: 
 71: This run will generate roughly 0 Mb of data
 71: 
 71: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
@@ -276495,7 +276933,7 @@
 71: Maximum force     =  4.2727243e+02 on atom 13
 71: Norm of force     =  1.8452909e+02
 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (142 ms)
+71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (136 ms)
 71: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
@@ -276509,8 +276947,8 @@
 71:   setting nstcomm equal to nstcalcenergy for less overhead
 71: 
 71: Generated 20503 of the 20503 non-bonded parameter combinations
-71: 
 71: Generating 1-4 interactions: fudge = 1
+71: 
 71: Generated 17396 of the 20503 1-4 parameter combinations
 71: 
 71: Excluding 3 bonded neighbours molecule type 'Glycine'
@@ -276525,8 +276963,6 @@
 71: 
 71: 
 71: 
-71: This run will generate roughly 0 Mb of data
-71: 
 71: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
 71:   COM removal frequency is set to (4).
 71:   Other settings require a global communication frequency of 100.
@@ -276536,6 +276972,8 @@
 71: 
 71: 
 71: There were 4 NOTEs
+71: 
+71: This run will generate roughly 0 Mb of data
 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 71: Using 2 MPI processes
 71: 
@@ -276558,7 +276996,7 @@
 71: Maximum force     =  9.9988691e+03 on atom 9
 71: Norm of force     =  4.6167015e+03
 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (55 ms)
+71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (52 ms)
 71: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -276592,8 +277030,6 @@
 71: 
 71: 
 71: 
-71: This run will generate roughly 0 Mb of data
-71: 
 71: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
 71:   COM removal frequency is set to (4).
 71:   Other settings require a global communication frequency of 100.
@@ -276603,6 +277039,8 @@
 71: 
 71: 
 71: There were 5 NOTEs
+71: 
+71: This run will generate roughly 0 Mb of data
 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 71: Using 2 MPI processes
 71: 
@@ -276617,7 +277055,6 @@
 71:    F-max             =  2.41575e+04 on atom 10
 71:    F-Norm            =  1.18451e+04
 71: 
-71: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (53 ms)
 71: 
 71: Energy minimization reached the maximum number of steps before the forces
 71: reached the requested precision Fmax < 10.
@@ -276629,7 +277066,8 @@
 71: Maximum force     =  7.4208833e+03 on atom 9
 71: Norm of force     =  3.5692986e+03
 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4
+71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms)
+71: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
 71:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -276650,12 +277088,12 @@
 71: 
 71: turning all bonds into constraints...
 71: 
-71: 
 71: NOTE 3 [file unknown]:
 71:   You are using constraints on all bonds, whereas the forcefield has been
 71:   parametrized only with constraints involving hydrogen atoms. We suggest
 71:   using constraints = h-bonds instead, this will also improve performance.
 71: 
+71: 
 71: Cleaning up constraints and constant bonded interactions with virtual sites
 71: 
 71: Removed     18           Angles with virtual sites, 21 left
@@ -276672,8 +277110,6 @@
 71: 
 71: 
 71: 
-71: This run will generate roughly 0 Mb of data
-71: 
 71: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
 71:   COM removal frequency is set to (4).
 71:   Other settings require a global communication frequency of 100.
@@ -276683,6 +277119,8 @@
 71: 
 71: 
 71: There were 5 NOTEs
+71: 
+71: This run will generate roughly 0 Mb of data
 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 71: Update groups can not be used for this system because an incompatible virtual site type is used
 71: 
@@ -276696,8 +277134,6 @@
 71: Steepest Descents:
 71:    Tolerance (Fmax)   =  1.00000e+01
 71:    Number of steps    =            4
-71: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (13 ms)
-71: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5
 71: 
 71: Energy minimization reached the maximum number of steps before the forces
 71: reached the requested precision Fmax < 10.
@@ -276709,7 +277145,9 @@
 71: Maximum force     =  4.5702219e+02 on atom 17
 71: Norm of force     =  1.8327095e+02
 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    3.000         
Last energy frame read 2 time    3.000         
+71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    3.000         
Last energy frame read 2 time    3.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms)
+71: [ RUN      ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5
+71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]:
 71:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 71:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -276721,6 +277159,13 @@
 71:   setting nstcomm equal to nstcalcenergy for less overhead
 71: 
 71: Generating 1-4 interactions: fudge = 0.5
+71: Generated 2145 of the 2145 non-bonded parameter combinations
+71: 
+71: Generated 2145 of the 2145 1-4 parameter combinations
+71: 
+71: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide'
+71: 
+71: turning all bonds into constraints...
 71: 
 71: NOTE 3 [file unknown]:
 71:   You are using constraints on all bonds, whereas the forcefield has been
@@ -276731,6 +277176,14 @@
 71: NOTE 4 [file unknown]:
 71:   For accurate cg with LINCS constraints, lincs-order should be 8 or more.
 71: 
+71: 
+71: Cleaning up constraints and constant bonded interactions with virtual sites
+71: 
+71: Removed     18           Angles with virtual sites, 21 left
+71: 
+71: Removed     10     Proper Dih.s with virtual sites, 44 left
+71: 
+71: Converted   15      Constraints with virtual sites to connections, 7 left
 71: Number of degrees of freedom in T-Coupling group System is 23.00
 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 71: 
@@ -276749,6 +277202,8 @@
 71: 
 71: 
 71: There were 6 NOTEs
+71: 
+71: This run will generate roughly 0 Mb of data
 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 71: Update groups can not be used for this system because an incompatible virtual site type is used
 71: 
@@ -276758,23 +277213,6 @@
 71: 
 71: Using 2 OpenMP threads per MPI process
 71: 
-71: Generated 2145 of the 2145 non-bonded parameter combinations
-71: 
-71: Generated 2145 of the 2145 1-4 parameter combinations
-71: 
-71: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide'
-71: 
-71: turning all bonds into constraints...
-71: 
-71: Cleaning up constraints and constant bonded interactions with virtual sites
-71: 
-71: Removed     18           Angles with virtual sites, 21 left
-71: 
-71: Removed     10     Proper Dih.s with virtual sites, 44 left
-71: 
-71: Converted   15      Constraints with virtual sites to connections, 7 left
-71: 
-71: This run will generate roughly 0 Mb of data
 71: 
 71: Polak-Ribiere Conjugate Gradients:
 71:    Tolerance (Fmax)   =  1.00000e+01
@@ -276782,10 +277220,6 @@
 71:    F-max             =  1.06799e+03 on atom 28
 71:    F-Norm            =  4.26914e+02
 71: 
-71: [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (14 ms)
-71: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (433 ms total)
-71: 
-71: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest
 71: 
 71: Energy minimization reached the maximum number of steps before the forces
 71: reached the requested precision Fmax < 10.
@@ -276797,7 +277231,11 @@
 71: Maximum force     =  2.1838167e+02 on atom 17
 71: Norm of force     =  7.9235200e+01
 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0
+71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Reading energy frame      2 time    4.000         
Last energy frame read 2 time    4.000         [       OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms)
+71: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (404 ms total)
+71: 
+71: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest
+71: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]:
 71:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -276814,8 +277252,6 @@
 71: Excluding 1 bonded neighbours molecule type 'Argon'
 71: Number of degrees of freedom in T-Coupling group System is 33.00
 71: 
-71: This run will generate roughly 0 Mb of data
-71: 
 71: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]:
 71:   COM removal frequency is set to (4).
 71:   Other settings require a global communication frequency of 100.
@@ -276825,6 +277261,8 @@
 71: 
 71: 
 71: There were 3 NOTEs
+71: 
+71: This run will generate roughly 0 Mb of data
 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 71: Using 2 MPI processes
 71: 
@@ -276836,7 +277274,6 @@
 71: Steepest Descents:
 71:    Tolerance (Fmax)   =  1.00000e+01
 71:    Number of steps    =            4
-71: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms)
 71: 
 71: writing lowest energy coordinates.
 71: 
@@ -276845,7 +277282,8 @@
 71: Maximum force     =  4.0132279e+00 on atom 3
 71: Norm of force     =  1.6383933e+00
 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1
+71: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms)
+71: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
 71:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -276861,8 +277299,8 @@
 71: 
 71: Excluding 1 bonded neighbours molecule type 'Argon'
 71: 
-71: Number of degrees of freedom in T-Coupling group System is 33.00
 71: This run will generate roughly 0 Mb of data
+71: Number of degrees of freedom in T-Coupling group System is 33.00
 71: 
 71: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]:
 71:   COM removal frequency is set to (4).
@@ -276887,7 +277325,6 @@
 71:    F-max             =  4.01323e+00 on atom 3
 71:    F-Norm            =  1.63839e+00
 71: 
-71: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms)
 71: 
 71: writing lowest energy coordinates.
 71: 
@@ -276896,7 +277333,8 @@
 71: Maximum force     =  2.5781672e+00 on atom 3
 71: Norm of force     =  1.0525324e+00
 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Last energy frame read 1 time    0.000         [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2
+71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.000         
Last energy frame read 1 time    0.000         [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms)
+71: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
 71:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -276917,8 +277355,6 @@
 71: Excluding 1 bonded neighbours molecule type 'Argon'
 71: Number of degrees of freedom in T-Coupling group System is 33.00
 71: 
-71: This run will generate roughly 0 Mb of data
-71: 
 71: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]:
 71:   COM removal frequency is set to (4).
 71:   Other settings require a global communication frequency of 100.
@@ -276930,7 +277366,9 @@
 71: There were 3 NOTEs
 71: 
 71: There was 1 WARNING
-71: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms)
+71: 
+71: This run will generate roughly 0 Mb of data
+71: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms)
 71: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -276943,13 +277381,12 @@
 71:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 71:   setting nstcomm equal to nstcalcenergy for less overhead
 71: 
-71: Generated 20503 of the 20503 non-bonded parameter combinations
 71: Generating 1-4 interactions: fudge = 1
+71: Generated 20503 of the 20503 non-bonded parameter combinations
 71: 
 71: Generated 17396 of the 20503 1-4 parameter combinations
 71: 
 71: Excluding 3 bonded neighbours molecule type 'Glycine'
-71: 
 71: Number of degrees of freedom in T-Coupling group System is 27.00
 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 71: 
@@ -276958,6 +277395,7 @@
 71:   You might want to consider using PME electrostatics.
 71: 
 71: 
+71: 
 71: This run will generate roughly 0 Mb of data
 71: 
 71: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]:
@@ -276980,7 +277418,6 @@
 71: Steepest Descents:
 71:    Tolerance (Fmax)   =  1.00000e+01
 71:    Number of steps    =            4
-71: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (51 ms)
 71: 
 71: Energy minimization reached the maximum number of steps before the forces
 71: reached the requested precision Fmax < 10.
@@ -276992,7 +277429,8 @@
 71: Maximum force     =  9.9704229e+03 on atom 9
 71: Norm of force     =  4.6227537e+03
 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file
-71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4
+71: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    1.000         
Reading energy frame      2 time    2.000         
Reading energy frame      3 time    3.000         
Reading energy frame      4 time    4.000         
Last energy frame read 4 time    4.000         [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (50 ms)
+71: [ RUN      ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4
 71: 
 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
 71:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -277004,14 +277442,13 @@
 71:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 71:   setting nstcomm equal to nstcalcenergy for less overhead
 71: 
-71: Generated 20503 of the 20503 non-bonded parameter combinations
 71: Generating 1-4 interactions: fudge = 1
+71: Generated 20503 of the 20503 non-bonded parameter combinations
 71: 
 71: Generated 17396 of the 20503 1-4 parameter combinations
 71: 
 71: Excluding 3 bonded neighbours molecule type 'Glycine'
 71: Number of degrees of freedom in T-Coupling group System is 27.00
-71: 
 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 71: 
 71: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -277019,6 +277456,7 @@
 71:   You might want to consider using PME electrostatics.
 71: 
 71: 
+71: 
 71: This run will generate roughly 0 Mb of data
 71: 
 71: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]:
@@ -277073,8 +277511,8 @@
 71:   For efficient BFGS minimization, use switch/shift/pme instead of cut-off.
 71: 
 71: Generated 20503 of the 20503 non-bonded parameter combinations
-71: 
 71: Generating 1-4 interactions: fudge = 1
+71: 
 71: Generated 17396 of the 20503 1-4 parameter combinations
 71: 
 71: Excluding 3 bonded neighbours molecule type 'Glycine'
@@ -277100,11 +277538,11 @@
 71: There were 4 NOTEs
 71: 
 71: There was 1 WARNING
-71: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (47 ms)
-71: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (165 ms total)
+71: [       OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (46 ms)
+71: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (158 ms total)
 71: 
 71: [----------] Global test environment tear-down
-71: [==========] 28 tests from 4 test suites ran. (19709 ms total)
+71: [==========] 28 tests from 4 test suites ran. (15503 ms total)
 71: [  PASSED  ] 22 tests.
 71: [  SKIPPED ] 6 tests, listed below:
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1
@@ -277113,7 +277551,7 @@
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2
 71: [  SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2
-71/89 Test #71: MdrunMpiTests ................................   Passed   20.04 sec
+71/89 Test #71: MdrunMpiTests ................................   Passed   15.69 sec
 test 72
       Start 72: MdrunMultiSimTests
 
@@ -277124,83 +277562,86 @@
 72: [----------] Global test environment set-up.
 72: [----------] 4 tests from InNvt/MultiSimTest
 72: [ RUN      ] InNvt/MultiSimTest.ExitsNormally/0
-72: Setting the LD random seed to -10494481
-72: 
-72: Generated 3 of the 3 non-bonded parameter combinations
-72: 
-72: Generated 3 of the 3 1-4 parameter combinations
 72: 
-72: Excluding 2 bonded neighbours molecule type 'SOL'
-72: 
-72: Setting gen_seed to -1076019203
-72: 
-72: Velocities were taken from a Maxwell distribution at 278 K
-72: 
-72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-72: 
-72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
-72: 
-72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
-72: 
-72: Note that mdrun will redetermine rlist based on the actual pair-list setup
+72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
+72:   You have set rlist larger than the interaction cut-off, but you also have
+72:   verlet-buffer-tolerance > 0. Will set rlist using
+72:   verlet-buffer-tolerance.
 72: 
-72: This run will generate roughly 0 Mb of data
-72: Setting the LD random seed to -1610612867
 72: 
 72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
 72:   You have set rlist larger than the interaction cut-off, but you also have
 72:   verlet-buffer-tolerance > 0. Will set rlist using
 72:   verlet-buffer-tolerance.
 72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
-72: 
-72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
-72:   You are using a plain Coulomb cut-off, which might produce artifacts.
-72:   You might want to consider using PME electrostatics.
-72: 
+72: Setting the LD random seed to 1067957166
+72: Setting the LD random seed to 2142084603
 72: 
+72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
+72:   You have set rlist larger than the interaction cut-off, but you also have
+72:   verlet-buffer-tolerance > 0. Will set rlist using
+72:   verlet-buffer-tolerance.
 72: 
-72: There were 2 NOTEs
 72: 
 72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
 72:   You have set rlist larger than the interaction cut-off, but you also have
 72:   verlet-buffer-tolerance > 0. Will set rlist using
 72:   verlet-buffer-tolerance.
 72: 
-72: Setting the LD random seed to -18875530
+72: Setting the LD random seed to -1627394066
+72: Setting the LD random seed to -286000665
+72: 
+72: Generated 3 of the 3 non-bonded parameter combinations
+72: 
+72: Generated 3 of the 3 1-4 parameter combinations
 72: 
 72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
 72: Generated 3 of the 3 1-4 parameter combinations
+72: Generating 1-4 interactions: fudge = 0.5
+72: Generating 1-4 interactions: fudge = 0.5
 72: 
 72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Setting gen_seed to -1610924049
+72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Velocities were taken from a Maxwell distribution at 298 K
+72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
-72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+72: Generated 3 of the 3 1-4 parameter combinations
 72: 
-72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
-72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+72: Generated 3 of the 3 1-4 parameter combinations
+72: Generating 1-4 interactions: fudge = 0.5
+72: Generating 1-4 interactions: fudge = 0.5
 72: 
-72: Note that mdrun will redetermine rlist based on the actual pair-list setup
+72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: This run will generate roughly 0 Mb of data
+72: Setting gen_seed to 2142172150
 72: 
-72: Generated 3 of the 3 non-bonded parameter combinations
+72: Velocities were taken from a Maxwell distribution at 278 K
 72: 
-72: Generated 3 of the 3 1-4 parameter combinations
+72: Setting gen_seed to 1602223601
+72: 
+72: Velocities were taken from a Maxwell distribution at 298 K
 72: 
 72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Setting gen_seed to -369150241
+72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+72: 
+72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: 
+72: Setting gen_seed to 2080346086
 72: 
 72: Velocities were taken from a Maxwell distribution at 268 K
 72: 
-72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+72: 
+72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+72: 
+72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
 72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 72: 
@@ -277209,17 +277650,32 @@
 72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
 72: This run will generate roughly 0 Mb of data
-72: Setting the LD random seed to 2144336781
 72: 
-72: Generated 3 of the 3 non-bonded parameter combinations
+72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
+72:   You are using a plain Coulomb cut-off, which might produce artifacts.
+72:   You might want to consider using PME electrostatics.
+72: 
+72: 
+72: 
+72: There were 2 NOTEs
+72: 
+72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
+72:   You are using a plain Coulomb cut-off, which might produce artifacts.
+72:   You might want to consider using PME electrostatics.
 72: 
-72: Generated 3 of the 3 1-4 parameter combinations
 72: 
-72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Setting gen_seed to -155198051
+72: There were 2 NOTEs
+72: 
+72: This run will generate roughly 0 Mb of data
+72: 
+72: Setting gen_seed to -555810917
 72: 
 72: Velocities were taken from a Maxwell distribution at 288 K
+72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: 
+72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+72: Number of degrees of freedom in T-Coupling group System is 9.00
 72: 
 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 72: 
@@ -277230,8 +277686,10 @@
 72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
 72: This run will generate roughly 0 Mb of data
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: 
+72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+72: 
+72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 72: 
 72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
 72:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -277241,62 +277699,51 @@
 72: 
 72: There were 2 NOTEs
 72: 
-72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
-72:   You have set rlist larger than the interaction cut-off, but you also have
-72:   verlet-buffer-tolerance > 0. Will set rlist using
-72:   verlet-buffer-tolerance.
-72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
-72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
+72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
 72:   You are using a plain Coulomb cut-off, which might produce artifacts.
 72:   You might want to consider using PME electrostatics.
 72: 
 72: 
 72: 
+72: This run will generate roughly 0 Mb of data
+72: 
 72: There were 2 NOTEs
+72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 72: 
-72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
-72:   You have set rlist larger than the interaction cut-off, but you also have
-72:   verlet-buffer-tolerance > 0. Will set rlist using
-72:   verlet-buffer-tolerance.
+72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 72: 
-72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]:
-72:   You are using a plain Coulomb cut-off, which might produce artifacts.
-72:   You might want to consider using PME electrostatics.
+72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 72: 
+72: This is simulation 1 out of 4 running as a composite GROMACS
+72: multi-simulation job. Setup for this simulation:
 72: 
+72: Using 1 MPI process
+72: This is simulation 0 out of 4 running as a composite GROMACS
+72: multi-simulation job. Setup for this simulation:
 72: 
-72: There were 2 NOTEs
-72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+72: Using 1 MPI process
+72: This is simulation 2 out of 4 running as a composite GROMACS
+72: multi-simulation job. Setup for this simulation:
 72: 
+72: Using 1 MPI process
 72: This is simulation 3 out of 4 running as a composite GROMACS
 72: multi-simulation job. Setup for this simulation:
 72: 
 72: Using 1 MPI process
 72: Using 1 OpenMP thread 
 72: 
+72: Using 1 OpenMP thread 
 72: 
-72: NOTE: The number of threads is not equal to the number of (logical) cpus
-72:       and the -pin option is set to auto: will not pin threads to cpus.
-72:       This can lead to significant performance degradation.
-72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 2 steps,      0.0 ps.
-72: 
-72: Writing final coordinates.
-72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-72: 
-72: This is simulation 0 out of 4 running as a composite GROMACS
-72: multi-simulation job. Setup for this simulation:
+72: Using 1 OpenMP thread 
 72: 
-72: Using 1 MPI process
 72: Using 1 OpenMP thread 
 72: 
 72: 
@@ -277304,37 +277751,16 @@
 72:       and the -pin option is set to auto: will not pin threads to cpus.
 72:       This can lead to significant performance degradation.
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 2 steps,      0.0 ps.
-72: 
-72: Writing final coordinates.
-72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-72: 
-72: This is simulation 2 out of 4 running as a composite GROMACS
-72: multi-simulation job. Setup for this simulation:
-72: 
-72: Using 1 MPI process
-72: Using 1 OpenMP thread 
-72: 
 72: 
 72: NOTE: The number of threads is not equal to the number of (logical) cpus
 72:       and the -pin option is set to auto: will not pin threads to cpus.
 72:       This can lead to significant performance degradation.
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 2 steps,      0.0 ps.
-72: 
-72: Writing final coordinates.
-72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-72: 
-72: This is simulation 1 out of 4 running as a composite GROMACS
-72: multi-simulation job. Setup for this simulation:
-72: 
-72: Using 1 MPI process
-72: Using 1 OpenMP thread 
 72: 
+72: NOTE: The number of threads is not equal to the number of (logical) cpus
+72:       and the -pin option is set to auto: will not pin threads to cpus.
+72:       This can lead to significant performance degradation.
+72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 72: 
 72: NOTE: The number of threads is not equal to the number of (logical) cpus
 72:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -277342,37 +277768,62 @@
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 72: starting mdrun 'spc2'
 72: 2 steps,      0.0 ps.
+72: starting mdrun 'spc2'
+72: 2 steps,      0.0 ps.
+72: starting mdrun 'spc2'
+72: 2 steps,      0.0 ps.
+72: starting mdrun 'spc2'
+72: 2 steps,      0.0 ps.
 72: 
 72: Writing final coordinates.
-72: [       OK ] InNvt/MultiSimTest.ExitsNormally/0 (31 ms)
 72: 
-72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]:
+72: Writing final coordinates.
+72: 
+72: Writing final coordinates.
+72: 
+72: Writing final coordinates.
+72: [       OK ] InNvt/MultiSimTest.ExitsNormally/0 (12 ms)
+72: [ RUN      ] InNvt/MultiSimTest.ExitsNormally/1
+72: 
+72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]:
 72:   You have set rlist larger than the interaction cut-off, but you also have
 72:   verlet-buffer-tolerance > 0. Will set rlist using
 72:   verlet-buffer-tolerance.
 72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
 72: 
-72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]:
-72:   You are using a plain Coulomb cut-off, which might produce artifacts.
-72:   You might want to consider using PME electrostatics.
+72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]:
+72:   You have set rlist larger than the interaction cut-off, but you also have
+72:   verlet-buffer-tolerance > 0. Will set rlist using
+72:   verlet-buffer-tolerance.
 72: 
+72: Setting the LD random seed to -1610690257
+72: Setting the LD random seed to 1476389879
 72: 
+72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
-72: There were 2 NOTEs
-72: [ RUN      ] InNvt/MultiSimTest.ExitsNormally/1
-72: Setting the LD random seed to -34611297
+72: Generated 3 of the 3 1-4 parameter combinations
 72: 
 72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
 72: Generated 3 of the 3 1-4 parameter combinations
+72: Generating 1-4 interactions: fudge = 0.5
+72: Generating 1-4 interactions: fudge = 0.5
+72: 
+72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
 72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Setting gen_seed to -287310849
+72: Setting gen_seed to -34936867
+72: 
+72: Velocities were taken from a Maxwell distribution at 278 K
+72: 
+72: Setting gen_seed to -447021059
 72: 
 72: Velocities were taken from a Maxwell distribution at 298 K
+72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: 
+72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 72: 
 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 72: 
@@ -277382,15 +277833,15 @@
 72: 
 72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
-72: This run will generate roughly 0 Mb of data
+72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 72: 
-72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]:
-72:   You have set rlist larger than the interaction cut-off, but you also have
-72:   verlet-buffer-tolerance > 0. Will set rlist using
-72:   verlet-buffer-tolerance.
+72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: Note that mdrun will redetermine rlist based on the actual pair-list setup
+72: 
+72: This run will generate roughly 0 Mb of data
+72: 
+72: This run will generate roughly 0 Mb of data
 72: 
 72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]:
 72:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -277399,30 +277850,18 @@
 72: 
 72: 
 72: There were 2 NOTEs
-72: Setting the LD random seed to -1086390611
-72: 
-72: Generated 3 of the 3 non-bonded parameter combinations
-72: 
-72: Generated 3 of the 3 1-4 parameter combinations
-72: 
-72: Excluding 2 bonded neighbours molecule type 'SOL'
-72: 
-72: Setting gen_seed to 1338731293
 72: 
-72: Velocities were taken from a Maxwell distribution at 278 K
-72: 
-72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-72: 
-72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]:
+72:   You are using a plain Coulomb cut-off, which might produce artifacts.
+72:   You might want to consider using PME electrostatics.
 72: 
-72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 72: 
-72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
-72: This run will generate roughly 0 Mb of data
-72: [       OK ] InNvt/MultiSimTest.ExitsNormally/1 (14 ms)
-72: [ RUN      ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0
+72: There were 2 NOTEs
 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+72: 
 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 72: 
 72: This is simulation 1 out of 2 running as a composite GROMACS
@@ -277430,22 +277869,6 @@
 72: 
 72: Using 2 MPI processes
 72: Using 1 OpenMP thread per MPI process
-72: 
-72: 
-72: NOTE: The number of threads is not equal to the number of (logical) cpus
-72:       and the -pin option is set to auto: will not pin threads to cpus.
-72:       This can lead to significant performance degradation.
-72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 2 steps,      0.0 ps.
-72: 
-72: Writing final coordinates.
-72: 
-72: NOTE: 33 % of the run time was spent communicating energies,
-72:       you might want to increase some nst* mdp options
-72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-72: 
 72: This is simulation 0 out of 2 running as a composite GROMACS
 72: multi-simulation job. Setup for this simulation:
 72: 
@@ -277453,33 +277876,40 @@
 72: Using 1 OpenMP thread per MPI process
 72: 
 72: 
+72: 
+72: NOTE: The number of threads is not equal to the number of (logical) cpus
+72:       and the -pin option is set to auto: will not pin threads to cpus.
+72:       This can lead to significant performance degradation.
+72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+72: 
 72: NOTE: The number of threads is not equal to the number of (logical) cpus
 72:       and the -pin option is set to auto: will not pin threads to cpus.
 72:       This can lead to significant performance degradation.
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 72: starting mdrun 'spc2'
 72: 2 steps,      0.0 ps.
+72: starting mdrun 'spc2'
+72: 2 steps,      0.0 ps.
 72: 
 72: Writing final coordinates.
 72: 
-72: NOTE: 33 % of the run time was spent communicating energies,
+72: Writing final coordinates.
+72: 
+72: NOTE: 32 % of the run time was spent communicating energies,
 72:       you might want to increase some nst* mdp options
 72: 
-72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+72: NOTE: 31 % of the run time was spent communicating energies,
+72:       you might want to increase some nst* mdp options
+72: [       OK ] InNvt/MultiSimTest.ExitsNormally/1 (8 ms)
+72: [ RUN      ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0
+72: Setting the LD random seed to -562092545
+72: Setting the LD random seed to -1142046727
+72: 
+72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
 72:   You have set rlist larger than the interaction cut-off, but you also have
 72:   verlet-buffer-tolerance > 0. Will set rlist using
 72:   verlet-buffer-tolerance.
 72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
-72: 
-72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
-72:   You are using a plain Coulomb cut-off, which might produce artifacts.
-72:   You might want to consider using PME electrostatics.
-72: 
-72: 
-72: 
-72: There were 2 NOTEs
 72: 
 72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
 72:   You have set rlist larger than the interaction cut-off, but you also have
@@ -277491,66 +277921,61 @@
 72:   For a correct single-point energy evaluation with nsteps = 0, use
 72:   continuation = yes to avoid constraining the input coordinates.
 72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
-72: 
-72: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
-72:   You are using a plain Coulomb cut-off, which might produce artifacts.
-72:   You might want to consider using PME electrostatics.
-72: 
 72: 
+72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
-72: There were 3 NOTEs
-72: Setting the LD random seed to 1983182075
+72: Generated 3 of the 3 1-4 parameter combinations
 72: 
 72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
 72: Generated 3 of the 3 1-4 parameter combinations
+72: Generating 1-4 interactions: fudge = 0.5
+72: Generating 1-4 interactions: fudge = 0.5
 72: 
 72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Setting gen_seed to -1078035778
+72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Velocities were taken from a Maxwell distribution at 298 K
+72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+72:   You have set rlist larger than the interaction cut-off, but you also have
+72:   verlet-buffer-tolerance > 0. Will set rlist using
+72:   verlet-buffer-tolerance.
 72: 
-72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+72: Setting the LD random seed to -1516243098
 72: 
-72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+72: Setting gen_seed to -68321601
 72: 
-72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 72: 
-72: Note that mdrun will redetermine rlist based on the actual pair-list setup
+72: Setting gen_seed to -1095074209
 72: 
-72: This run will generate roughly 0 Mb of data
-72: Setting the LD random seed to 2147284879
+72: Velocities were taken from a Maxwell distribution at 278 K
+72: Velocities were taken from a Maxwell distribution at 298 K
+72: Generating 1-4 interactions: fudge = 0.5
 72: 
 72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
 72: Generated 3 of the 3 1-4 parameter combinations
+72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: Number of degrees of freedom in T-Coupling group System is 9.00
 72: 
-72: Excluding 2 bonded neighbours molecule type 'SOL'
-72: 
-72: Setting gen_seed to -810301573
-72: 
-72: Velocities were taken from a Maxwell distribution at 268 K
+72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 72: 
 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 72: 
+72: Excluding 2 bonded neighbours molecule type 'SOL'
+72: 
 72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 72: 
 72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 72: 
 72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
-72: This run will generate roughly 0 Mb of data
+72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 72: 
-72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
-72:   You have set rlist larger than the interaction cut-off, but you also have
-72:   verlet-buffer-tolerance > 0. Will set rlist using
-72:   verlet-buffer-tolerance.
+72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+72: 
+72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
 72: 
 72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
 72:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -277558,55 +277983,60 @@
 72: 
 72: 
 72: 
-72: There were 2 NOTEs
-72: 
-72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
-72:   You have set rlist larger than the interaction cut-off, but you also have
-72:   verlet-buffer-tolerance > 0. Will set rlist using
-72:   verlet-buffer-tolerance.
-72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
-72: 
-72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+72: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
 72:   You are using a plain Coulomb cut-off, which might produce artifacts.
 72:   You might want to consider using PME electrostatics.
 72: 
 72: 
 72: 
-72: There were 2 NOTEs
-72: Setting the LD random seed to -580917346
-72: 
-72: Generated 3 of the 3 non-bonded parameter combinations
+72: There were 3 NOTEs
 72: 
-72: Generated 3 of the 3 1-4 parameter combinations
+72: This run will generate roughly 0 Mb of data
+72: This run will generate roughly 0 Mb of data
 72: 
-72: Excluding 2 bonded neighbours molecule type 'SOL'
+72: There were 2 NOTEs
 72: 
-72: Setting gen_seed to -541132033
+72: Setting gen_seed to -1118365826
 72: 
-72: Velocities were taken from a Maxwell distribution at 278 K
+72: Velocities were taken from a Maxwell distribution at 288 K
+72: Number of degrees of freedom in T-Coupling group System is 9.00
 72: 
 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 72: 
+72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+72:   You have set rlist larger than the interaction cut-off, but you also have
+72:   verlet-buffer-tolerance > 0. Will set rlist using
+72:   verlet-buffer-tolerance.
+72: 
+72: Setting the LD random seed to -622502034
+72: 
 72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 72: 
 72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 72: 
 72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
+72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+72:   You are using a plain Coulomb cut-off, which might produce artifacts.
+72:   You might want to consider using PME electrostatics.
+72: 
+72: 
+72: 
+72: There were 2 NOTEs
+72: 
 72: This run will generate roughly 0 Mb of data
-72: Setting the LD random seed to -168042753
 72: 
 72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
 72: Generated 3 of the 3 1-4 parameter combinations
+72: Generating 1-4 interactions: fudge = 0.5
 72: 
 72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Setting gen_seed to -33570817
+72: Setting gen_seed to -270829570
 72: 
-72: Velocities were taken from a Maxwell distribution at 288 K
+72: Velocities were taken from a Maxwell distribution at 268 K
+72: Number of degrees of freedom in T-Coupling group System is 9.00
 72: 
 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 72: 
@@ -277616,11 +278046,19 @@
 72: 
 72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
+72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]:
+72:   You are using a plain Coulomb cut-off, which might produce artifacts.
+72:   You might want to consider using PME electrostatics.
+72: 
+72: 
+72: 
+72: There were 2 NOTEs
+72: 
 72: This run will generate roughly 0 Mb of data
-72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 72: 
 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
@@ -277631,18 +278069,18 @@
 72: 
 72: This is simulation 0 out of 4 running as a composite GROMACS
 72: multi-simulation job. Setup for this simulation:
+72: This is simulation 2 out of 4 running as a composite GROMACS
+72: multi-simulation job. Setup for this simulation:
 72: 
 72: Using 1 MPI process
 72: This is simulation 1 out of 4 running as a composite GROMACS
 72: multi-simulation job. Setup for this simulation:
 72: 
 72: Using 1 MPI process
-72: This is simulation 2 out of 4 running as a composite GROMACS
+72: This is simulation 3 out of 4 running as a composite GROMACS
 72: multi-simulation job. Setup for this simulation:
 72: 
 72: Using 1 MPI process
-72: This is simulation 3 out of 4 running as a composite GROMACS
-72: multi-simulation job. Setup for this simulation:
 72: 
 72: Using 1 MPI process
 72: Using 1 OpenMP thread 
@@ -277658,22 +278096,16 @@
 72:       and the -pin option is set to auto: will not pin threads to cpus.
 72:       This can lead to significant performance degradation.
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 2 steps,      0.0 ps.
 72: 
 72: NOTE: The number of threads is not equal to the number of (logical) cpus
 72:       and the -pin option is set to auto: will not pin threads to cpus.
 72:       This can lead to significant performance degradation.
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 1 steps,      0.0 ps.
 72: 
 72: NOTE: The number of threads is not equal to the number of (logical) cpus
 72:       and the -pin option is set to auto: will not pin threads to cpus.
 72:       This can lead to significant performance degradation.
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 3 steps,      0.0 ps.
 72: 
 72: NOTE: The number of threads is not equal to the number of (logical) cpus
 72:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -277681,9 +278113,15 @@
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 72: starting mdrun 'spc2'
 72: 0 steps,      0.0 ps.
+72: starting mdrun 'spc2'
+72: 3 steps,      0.0 ps.
+72: starting mdrun 'spc2'
+72: 1 steps,      0.0 ps.
 72: 
 72: Note: The number of steps is not consistent across multi simulations,
 72: but we are proceeding anyway!
+72: starting mdrun 'spc2'
+72: 2 steps,      0.0 ps.
 72: 
 72: Note: The number of steps is not consistent across multi simulations,
 72: but we are proceeding anyway!
@@ -277694,13 +278132,18 @@
 72: Note: The number of steps is not consistent across multi simulations,
 72: but we are proceeding anyway!
 72: 
+72: NOTE: 15 % of the run time was spent in pair search,
+72:       you might want to increase nstlist (this has no effect on accuracy)
+72: 
 72: Writing final coordinates.
 72: 
 72: Writing final coordinates.
 72: 
 72: Writing final coordinates.
-72: [       OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (241 ms)
+72: [       OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (7 ms)
 72: [ RUN      ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1
+72: Setting the LD random seed to -277237793
+72: Setting the LD random seed to -1090781346
 72: 
 72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]:
 72:   You have set rlist larger than the interaction cut-off, but you also have
@@ -277712,48 +278155,46 @@
 72:   For a correct single-point energy evaluation with nsteps = 0, use
 72:   continuation = yes to avoid constraining the input coordinates.
 72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
-72: 
-72: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]:
-72:   You are using a plain Coulomb cut-off, which might produce artifacts.
-72:   You might want to consider using PME electrostatics.
-72: 
 72: 
+72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]:
+72:   You have set rlist larger than the interaction cut-off, but you also have
+72:   verlet-buffer-tolerance > 0. Will set rlist using
+72:   verlet-buffer-tolerance.
 72: 
-72: There were 3 NOTEs
-72: Setting the LD random seed to -1125259265
 72: 
 72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
 72: Generated 3 of the 3 1-4 parameter combinations
+72: Generating 1-4 interactions: fudge = 0.5
+72: Generating 1-4 interactions: fudge = 0.5
 72: 
 72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Setting gen_seed to -16778534
+72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
-72: Velocities were taken from a Maxwell distribution at 298 K
+72: Generated 3 of the 3 1-4 parameter combinations
 72: 
-72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+72: Setting gen_seed to -751370403
 72: 
-72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+72: Velocities were taken from a Maxwell distribution at 278 K
 72: 
-72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Note that mdrun will redetermine rlist based on the actual pair-list setup
+72: Setting gen_seed to 916291295
 72: 
-72: This run will generate roughly 0 Mb of data
-72: Setting the LD random seed to -1386741898
+72: Velocities were taken from a Maxwell distribution at 298 K
 72: 
-72: Generated 3 of the 3 non-bonded parameter combinations
+72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: Number of degrees of freedom in T-Coupling group System is 9.00
 72: 
-72: Generated 3 of the 3 1-4 parameter combinations
+72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]:
+72:   You are using a plain Coulomb cut-off, which might produce artifacts.
+72:   You might want to consider using PME electrostatics.
 72: 
-72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Setting gen_seed to 2109699071
 72: 
-72: Velocities were taken from a Maxwell distribution at 278 K
+72: There were 2 NOTEs
 72: 
 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 72: 
@@ -277765,39 +278206,44 @@
 72: 
 72: This run will generate roughly 0 Mb of data
 72: 
-72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]:
-72:   You have set rlist larger than the interaction cut-off, but you also have
-72:   verlet-buffer-tolerance > 0. Will set rlist using
-72:   verlet-buffer-tolerance.
+72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 72: 
-72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]:
+72: Note that mdrun will redetermine rlist based on the actual pair-list setup
+72: 
+72: This run will generate roughly 0 Mb of data
+72: 
+72: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]:
 72:   You are using a plain Coulomb cut-off, which might produce artifacts.
 72:   You might want to consider using PME electrostatics.
 72: 
 72: 
 72: 
-72: There were 2 NOTEs
-72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+72: There were 3 NOTEs
 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 72: 
 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 72: 
-72: This is simulation 0 out of 2 running as a composite GROMACS
+72: This is simulation 1 out of 2 running as a composite GROMACS
 72: multi-simulation job. Setup for this simulation:
 72: 
 72: Using 2 MPI processes
-72: This is simulation 1 out of 2 running as a composite GROMACS
+72: Using 1 OpenMP thread per MPI process
+72: 
+72: This is simulation 0 out of 2 running as a composite GROMACS
 72: multi-simulation job. Setup for this simulation:
 72: 
 72: Using 2 MPI processes
 72: Using 1 OpenMP thread per MPI process
 72: 
-72: Using 1 OpenMP thread per MPI process
 72: 
+72: NOTE: The number of threads is not equal to the number of (logical) cpus
+72:       and the -pin option is set to auto: will not pin threads to cpus.
+72:       This can lead to significant performance degradation.
+72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 72: 
 72: NOTE: The number of threads is not equal to the number of (logical) cpus
 72:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -277808,30 +278254,25 @@
 72: 
 72: Note: The number of steps is not consistent across multi simulations,
 72: but we are proceeding anyway!
-72: 
-72: Writing final coordinates.
-72: 
-72: NOTE: 32 % of the run time was spent communicating energies,
-72:       you might want to increase some nst* mdp options
-72: 
-72: NOTE: The number of threads is not equal to the number of (logical) cpus
-72:       and the -pin option is set to auto: will not pin threads to cpus.
-72:       This can lead to significant performance degradation.
-72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 72: starting mdrun 'spc2'
 72: 0 steps,      0.0 ps.
 72: 
 72: Note: The number of steps is not consistent across multi simulations,
 72: but we are proceeding anyway!
 72: 
-72: NOTE: 22 % of the run time was spent in domain decomposition,
-72:       12 % of the run time was spent in pair search,
+72: NOTE: 25 % of the run time was spent in domain decomposition,
+72:       11 % of the run time was spent in pair search,
 72:       you might want to increase nstlist (this has no effect on accuracy)
 72: 
-72: NOTE: 5 % of the run time was spent communicating energies,
+72: NOTE: 6 % of the run time was spent communicating energies,
+72:       you might want to increase some nst* mdp options
+72: 
+72: Writing final coordinates.
+72: 
+72: NOTE: 33 % of the run time was spent communicating energies,
 72:       you might want to increase some nst* mdp options
-72: [       OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (264 ms)
-72: [----------] 4 tests from InNvt/MultiSimTest (577 ms total)
+72: [       OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (6 ms)
+72: [----------] 4 tests from InNvt/MultiSimTest (36 ms total)
 72: 
 72: [----------] 2 tests from InNvt/MultiSimTerminationTest
 72: [ RUN      ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0
@@ -277841,61 +278282,56 @@
 72:   verlet-buffer-tolerance > 0. Will set rlist using
 72:   verlet-buffer-tolerance.
 72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
-72: 
-72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-72:   You are using a plain Coulomb cut-off, which might produce artifacts.
-72:   You might want to consider using PME electrostatics.
-72: 
-72: 
-72: 
-72: There were 2 NOTEs
 72: 
-72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
 72:   You have set rlist larger than the interaction cut-off, but you also have
 72:   verlet-buffer-tolerance > 0. Will set rlist using
 72:   verlet-buffer-tolerance.
 72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: Setting the LD random seed to 2139094655
+72: Setting the LD random seed to -402671145
 72: 
-72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-72:   You are using a plain Coulomb cut-off, which might produce artifacts.
-72:   You might want to consider using PME electrostatics.
+72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
+72: Generated 3 of the 3 1-4 parameter combinations
 72: 
+72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
-72: There were 2 NOTEs
+72: Generated 3 of the 3 1-4 parameter combinations
+72: Generating 1-4 interactions: fudge = 0.5
+72: Generating 1-4 interactions: fudge = 0.5
 72: 
-72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
 72:   You have set rlist larger than the interaction cut-off, but you also have
 72:   verlet-buffer-tolerance > 0. Will set rlist using
 72:   verlet-buffer-tolerance.
 72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
-72: 
-72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-72:   You are using a plain Coulomb cut-off, which might produce artifacts.
-72:   You might want to consider using PME electrostatics.
 72: 
+72: Excluding 2 bonded neighbours molecule type 'SOL'
+72: Setting the LD random seed to -548513041
+72: Generating 1-4 interactions: fudge = 0.5
 72: 
+72: Setting gen_seed to -152104961
 72: 
-72: There were 2 NOTEs
-72: Setting the LD random seed to -109719553
+72: Velocities were taken from a Maxwell distribution at 278 K
 72: 
 72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
 72: Generated 3 of the 3 1-4 parameter combinations
 72: 
-72: Excluding 2 bonded neighbours molecule type 'SOL'
+72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+72:   You have set rlist larger than the interaction cut-off, but you also have
+72:   verlet-buffer-tolerance > 0. Will set rlist using
+72:   verlet-buffer-tolerance.
 72: 
-72: Setting gen_seed to 1704950099
 72: 
-72: Velocities were taken from a Maxwell distribution at 268 K
+72: Excluding 2 bonded neighbours molecule type 'SOL'
+72: Setting the LD random seed to -1082672579
+72: 
+72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+72: Number of degrees of freedom in T-Coupling group System is 9.00
 72: 
 72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 72: 
@@ -277903,39 +278339,34 @@
 72: 
 72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
-72: This run will generate roughly 0 Mb of data
-72: Setting the LD random seed to -539238915
+72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+72:   You are using a plain Coulomb cut-off, which might produce artifacts.
+72:   You might want to consider using PME electrostatics.
 72: 
-72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
-72: Generated 3 of the 3 1-4 parameter combinations
 72: 
-72: Excluding 2 bonded neighbours molecule type 'SOL'
+72: This run will generate roughly 0 Mb of data
 72: 
-72: Setting gen_seed to -1211185297
+72: Setting gen_seed to 1979014889
 72: 
 72: Velocities were taken from a Maxwell distribution at 298 K
 72: 
-72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-72: 
-72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
-72: 
-72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+72: Setting gen_seed to 1064722381
 72: 
-72: Note that mdrun will redetermine rlist based on the actual pair-list setup
+72: Velocities were taken from a Maxwell distribution at 288 K
 72: 
-72: This run will generate roughly 0 Mb of data
-72: Setting the LD random seed to -277547050
+72: There were 2 NOTEs
+72: Generating 1-4 interactions: fudge = 0.5
 72: 
 72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
 72: Generated 3 of the 3 1-4 parameter combinations
+72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: Number of degrees of freedom in T-Coupling group System is 9.00
 72: 
 72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Setting gen_seed to -84165633
-72: 
-72: Velocities were taken from a Maxwell distribution at 278 K
+72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 72: 
 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 72: 
@@ -277945,15 +278376,11 @@
 72: 
 72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
-72: This run will generate roughly 0 Mb of data
+72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 72: 
-72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-72:   You have set rlist larger than the interaction cut-off, but you also have
-72:   verlet-buffer-tolerance > 0. Will set rlist using
-72:   verlet-buffer-tolerance.
+72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
 72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
 72:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -277962,17 +278389,23 @@
 72: 
 72: 
 72: There were 2 NOTEs
-72: Setting the LD random seed to -219488771
 72: 
-72: Generated 3 of the 3 non-bonded parameter combinations
+72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+72:   You are using a plain Coulomb cut-off, which might produce artifacts.
+72:   You might want to consider using PME electrostatics.
 72: 
-72: Generated 3 of the 3 1-4 parameter combinations
 72: 
-72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Setting gen_seed to -327286787
+72: There were 2 NOTEs
 72: 
-72: Velocities were taken from a Maxwell distribution at 288 K
+72: This run will generate roughly 0 Mb of data
+72: 
+72: This run will generate roughly 0 Mb of data
+72: 
+72: Setting gen_seed to -38797585
+72: 
+72: Velocities were taken from a Maxwell distribution at 268 K
+72: Number of degrees of freedom in T-Coupling group System is 9.00
 72: 
 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 72: 
@@ -277983,9 +278416,17 @@
 72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
 72: This run will generate roughly 0 Mb of data
+72: 
+72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+72:   You are using a plain Coulomb cut-off, which might produce artifacts.
+72:   You might want to consider using PME electrostatics.
+72: 
+72: 
+72: 
+72: There were 2 NOTEs
 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 72: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
 72: 
@@ -278003,53 +278444,37 @@
 72: multi-simulation job. Setup for this simulation:
 72: 
 72: Using 1 MPI process
-72: This is simulation 1 out of 4 running as a composite GROMACS
-72: multi-simulation job. Setup for this simulation:
+72: Using 1 OpenMP thread 
 72: 
-72: Using 1 MPI process
 72: This is simulation 3 out of 4 running as a composite GROMACS
 72: multi-simulation job. Setup for this simulation:
 72: 
 72: Using 1 MPI process
 72: Using 1 OpenMP thread 
 72: 
-72: 
-72: NOTE: The number of threads is not equal to the number of (logical) cpus
-72:       and the -pin option is set to auto: will not pin threads to cpus.
-72:       This can lead to significant performance degradation.
-72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 100 steps,      0.1 ps.
-72: 
-72: Step 13: Run time exceeded 0.000 hours, will terminate the run within 2 steps
-72: 
-72: NOTE: 14 % of the run time was spent in pair search,
-72:       you might want to increase nstlist (this has no effect on accuracy)
-72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
-72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-72: 
-72: 
-72: This is simulation 3 out of 4 running as a composite GROMACS
+72: This is simulation 1 out of 4 running as a composite GROMACS
 72: multi-simulation job. Setup for this simulation:
 72: 
 72: Using 1 MPI process
 72: Using 1 OpenMP thread 
 72: 
+72: Using 1 OpenMP thread 
+72: 
 72: 
 72: NOTE: The number of threads is not equal to the number of (logical) cpus
 72:       and the -pin option is set to auto: will not pin threads to cpus.
 72:       This can lead to significant performance degradation.
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 16 steps,      0.0 ps (continuing from step 14,      0.0 ps).
-72: 
-72: Note: The initial step is not consistent across multi simulations,
-72: but we are proceeding anyway!
 72: 
-72: Writing final coordinates.
-72: Using 1 OpenMP thread 
+72: NOTE: The number of threads is not equal to the number of (logical) cpus
+72:       and the -pin option is set to auto: will not pin threads to cpus.
+72:       This can lead to significant performance degradation.
+72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 72: 
+72: NOTE: The number of threads is not equal to the number of (logical) cpus
+72:       and the -pin option is set to auto: will not pin threads to cpus.
+72:       This can lead to significant performance degradation.
+72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 72: 
 72: NOTE: The number of threads is not equal to the number of (logical) cpus
 72:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -278057,109 +278482,125 @@
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 72: starting mdrun 'spc2'
 72: 100 steps,      0.1 ps.
+72: starting mdrun 'spc2'
+72: 100 steps,      0.1 ps.
+72: starting mdrun 'spc2'
+72: 100 steps,      0.1 ps.
+72: starting mdrun 'spc2'
+72: 100 steps,      0.1 ps.
+72: 
+72: Step 12: Run time exceeded 0.000 hours, will terminate the run within 2 steps
+72: 
+72: Step 13: Run time exceeded 0.000 hours, will terminate the run within 2 steps
+72: 
+72: Step 12: Run time exceeded 0.000 hours, will terminate the run within 2 steps
+72: 
+72: Step 11: Run time exceeded 0.000 hours, will terminate the run within 2 steps
+72: 
+72: NOTE: 11 % of the run time was spent in pair search,
+72:       you might want to increase nstlist (this has no effect on accuracy)
 72: 
-72: Step 15: Run time exceeded 0.000 hours, will terminate the run within 2 steps
+72: NOTE: 11 % of the run time was spent in pair search,
+72:       you might want to increase nstlist (this has no effect on accuracy)
+72: 
+72: NOTE: 11 % of the run time was spent in pair search,
+72:       you might want to increase nstlist (this has no effect on accuracy)
 72: 
 72: NOTE: 11 % of the run time was spent in pair search,
 72:       you might want to increase nstlist (this has no effect on accuracy)
+72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
+72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
+72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
+72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
+72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+72: 
+72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+72: 
 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 72: 
+72: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812
+72: 
 72: 
 72: This is simulation 2 out of 4 running as a composite GROMACS
 72: multi-simulation job. Setup for this simulation:
 72: 
 72: Using 1 MPI process
-72: Using 1 OpenMP thread 
 72: 
+72: This is simulation 1 out of 4 running as a composite GROMACS
+72: multi-simulation job. Setup for this simulation:
 72: 
-72: NOTE: The number of threads is not equal to the number of (logical) cpus
-72:       and the -pin option is set to auto: will not pin threads to cpus.
-72:       This can lead to significant performance degradation.
-72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 18 steps,      0.0 ps (continuing from step 16,      0.0 ps).
+72: Using 1 MPI process
 72: 
-72: Note: The initial step is not consistent across multi simulations,
-72: but we are proceeding anyway!
+72: This is simulation 0 out of 4 running as a composite GROMACS
+72: multi-simulation job. Setup for this simulation:
 72: 
-72: Writing final coordinates.
+72: Using 1 MPI process
 72: Using 1 OpenMP thread 
+72: This is simulation 3 out of 4 running as a composite GROMACS
+72: multi-simulation job. Setup for this simulation:
 72: 
+72: Using 1 MPI process
+72: Using 1 OpenMP thread 
+72: Using 1 OpenMP thread 
 72: 
-72: NOTE: The number of threads is not equal to the number of (logical) cpus
-72:       and the -pin option is set to auto: will not pin threads to cpus.
-72:       This can lead to significant performance degradation.
-72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 100 steps,      0.1 ps.
-72: 
-72: Step 15: Run time exceeded 0.000 hours, will terminate the run within 2 steps
-72: 
-72: NOTE: 11 % of the run time was spent in pair search,
-72:       you might want to increase nstlist (this has no effect on accuracy)
-72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
-72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+72: Using 1 OpenMP thread 
 72: 
 72: 
-72: This is simulation 0 out of 4 running as a composite GROMACS
-72: multi-simulation job. Setup for this simulation:
 72: 
-72: Using 1 MPI process
-72: Using 1 OpenMP thread 
 72: 
 72: 
 72: NOTE: The number of threads is not equal to the number of (logical) cpus
 72:       and the -pin option is set to auto: will not pin threads to cpus.
 72:       This can lead to significant performance degradation.
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 18 steps,      0.0 ps (continuing from step 16,      0.0 ps).
-72: 
-72: Note: The initial step is not consistent across multi simulations,
-72: but we are proceeding anyway!
-72: 
-72: Writing final coordinates.
-72: Using 1 OpenMP thread 
-72: 
 72: 
 72: NOTE: The number of threads is not equal to the number of (logical) cpus
 72:       and the -pin option is set to auto: will not pin threads to cpus.
 72:       This can lead to significant performance degradation.
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 100 steps,      0.1 ps.
-72: 
-72: Step 13: Run time exceeded 0.000 hours, will terminate the run within 2 steps
-72: 
-72: NOTE: 14 % of the run time was spent in pair search,
-72:       you might want to increase nstlist (this has no effect on accuracy)
-72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
-72: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812
-72: 
-72: 
-72: This is simulation 1 out of 4 running as a composite GROMACS
-72: multi-simulation job. Setup for this simulation:
-72: 
-72: Using 1 MPI process
-72: Using 1 OpenMP thread 
 72: 
+72: NOTE: The number of threads is not equal to the number of (logical) cpus
+72:       and the -pin option is set to auto: will not pin threads to cpus.
+72:       This can lead to significant performance degradation.
+72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 72: 
 72: NOTE: The number of threads is not equal to the number of (logical) cpus
 72:       and the -pin option is set to auto: will not pin threads to cpus.
 72:       This can lead to significant performance degradation.
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 72: starting mdrun 'spc2'
+72: 15 steps,      0.0 ps (continuing from step 13,      0.0 ps).
+72: starting mdrun 'spc2'
+72: 15 steps,      0.0 ps (continuing from step 13,      0.0 ps).
+72: starting mdrun 'spc2'
 72: 16 steps,      0.0 ps (continuing from step 14,      0.0 ps).
+72: starting mdrun 'spc2'
+72: 14 steps,      0.0 ps (continuing from step 12,      0.0 ps).
+72: 
+72: Note: The initial step is not consistent across multi simulations,
+72: but we are proceeding anyway!
+72: 
+72: Note: The initial step is not consistent across multi simulations,
+72: but we are proceeding anyway!
 72: 
 72: Note: The initial step is not consistent across multi simulations,
 72: but we are proceeding anyway!
 72: 
+72: Note: The initial step is not consistent across multi simulations,
+72: but we are proceeding anyway!
+72: 
+72: Writing final coordinates.
+72: 
+72: Writing final coordinates.
+72: 
+72: Writing final coordinates.
+72: 
 72: Writing final coordinates.
-72: [       OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (182 ms)
+72: [       OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (9 ms)
 72: [ RUN      ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1
 72: 
 72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]:
@@ -278173,31 +278614,27 @@
 72:   verlet-buffer-tolerance > 0. Will set rlist using
 72:   verlet-buffer-tolerance.
 72: 
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
-72: 
-72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]:
-72:   You are using a plain Coulomb cut-off, which might produce artifacts.
-72:   You might want to consider using PME electrostatics.
-72: 
-72: 
-72: 
-72: There were 2 NOTEs
-72: Setting the LD random seed to -68228360
-72: Setting the LD random seed to -574619661
+72: Setting the LD random seed to 930067894
+72: Setting the LD random seed to -4474129
 72: 
 72: Generated 3 of the 3 non-bonded parameter combinations
 72: 
 72: Generated 3 of the 3 1-4 parameter combinations
+72: Generating 1-4 interactions: fudge = 0.5
 72: 
 72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Setting gen_seed to -579019843
+72: Setting gen_seed to 821815771
 72: 
-72: Velocities were taken from a Maxwell distribution at 278 K
+72: Velocities were taken from a Maxwell distribution at 298 K
+72: Number of degrees of freedom in T-Coupling group System is 9.00
 72: 
 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 72: 
+72: Generated 3 of the 3 non-bonded parameter combinations
+72: 
+72: Generated 3 of the 3 1-4 parameter combinations
+72: 
 72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 72: 
 72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
@@ -278206,15 +278643,21 @@
 72: 
 72: This run will generate roughly 0 Mb of data
 72: 
-72: Generated 3 of the 3 non-bonded parameter combinations
+72: Excluding 2 bonded neighbours molecule type 'SOL'
+72: Generating 1-4 interactions: fudge = 0.5
 72: 
-72: Generated 3 of the 3 1-4 parameter combinations
+72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]:
+72:   You are using a plain Coulomb cut-off, which might produce artifacts.
+72:   You might want to consider using PME electrostatics.
 72: 
-72: Excluding 2 bonded neighbours molecule type 'SOL'
 72: 
-72: Setting gen_seed to -1247239
 72: 
-72: Velocities were taken from a Maxwell distribution at 298 K
+72: There were 2 NOTEs
+72: Number of degrees of freedom in T-Coupling group System is 9.00
+72: 
+72: Setting gen_seed to -304087041
+72: 
+72: Velocities were taken from a Maxwell distribution at 278 K
 72: 
 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 72: 
@@ -278224,20 +278667,27 @@
 72: 
 72: Note that mdrun will redetermine rlist based on the actual pair-list setup
 72: 
-72: This run will generate roughly 0 Mb of data
-72: Generating 1-4 interactions: fudge = 0.5
-72: Number of degrees of freedom in T-Coupling group System is 9.00
-72: 
-72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]:
+72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]:
 72:   You are using a plain Coulomb cut-off, which might produce artifacts.
 72:   You might want to consider using PME electrostatics.
 72: 
 72: 
 72: 
 72: There were 2 NOTEs
+72: 
+72: This run will generate roughly 0 Mb of data
+72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 72: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
 72: 
+72: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
+72: 
+72: This is simulation 0 out of 2 running as a composite GROMACS
+72: multi-simulation job. Setup for this simulation:
+72: 
+72: Using 2 MPI processes
+72: Using 1 OpenMP thread per MPI process
+72: 
 72: This is simulation 1 out of 2 running as a composite GROMACS
 72: multi-simulation job. Setup for this simulation:
 72: 
@@ -278249,64 +278699,55 @@
 72:       and the -pin option is set to auto: will not pin threads to cpus.
 72:       This can lead to significant performance degradation.
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+72: 
+72: NOTE: The number of threads is not equal to the number of (logical) cpus
+72:       and the -pin option is set to auto: will not pin threads to cpus.
+72:       This can lead to significant performance degradation.
+72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+72: starting mdrun 'spc2'
+72: 100 steps,      0.1 ps.
 72: starting mdrun 'spc2'
 72: 100 steps,      0.1 ps.
 72: 
-72: Step 6: Run time exceeded 0.000 hours, will terminate the run within 2 steps
+72: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps
+72: 
+72: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps
 72: 
 72: 
 72: Dynamic load balancing report:
 72:  DLB was off during the run due to low measured imbalance.
-72:  Average load imbalance: 1.7%.
-72:  The balanceable part of the MD step is 8%, load imbalance is computed from this.
+72:  Average load imbalance: 1.9%.
+72:  The balanceable part of the MD step is 7%, load imbalance is computed from this.
 72:  Part of the total run time spent waiting due to load imbalance: 0.1%.
 72: 
 72: 
-72: NOTE: 27 % of the run time was spent in domain decomposition,
-72:       6 % of the run time was spent in pair search,
-72:       you might want to increase nstlist (this has no effect on accuracy)
-72: 
-72: NOTE: 22 % of the run time was spent communicating energies,
-72:       you might want to increase some nst* mdp options
-72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
-72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-72: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
-72: 
-72: This is simulation 0 out of 2 running as a composite GROMACS
-72: multi-simulation job. Setup for this simulation:
-72: 
-72: Using 2 MPI processes
-72: Using 1 OpenMP thread per MPI process
-72: 
-72: 
-72: NOTE: The number of threads is not equal to the number of (logical) cpus
-72:       and the -pin option is set to auto: will not pin threads to cpus.
-72:       This can lead to significant performance degradation.
-72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 100 steps,      0.1 ps.
-72: 
-72: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps
-72: 
 72: 
 72: Dynamic load balancing report:
 72:  DLB was off during the run due to low measured imbalance.
-72:  Average load imbalance: 3.4%.
+72:  Average load imbalance: 4.2%.
 72:  The balanceable part of the MD step is 8%, load imbalance is computed from this.
 72:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 72: 
 72: 
-72: NOTE: 26 % of the run time was spent in domain decomposition,
+72: NOTE: 27 % of the run time was spent in domain decomposition,
 72:       6 % of the run time was spent in pair search,
 72:       you might want to increase nstlist (this has no effect on accuracy)
 72: 
 72: NOTE: 23 % of the run time was spent communicating energies,
 72:       you might want to increase some nst* mdp options
+72: 
+72: NOTE: 25 % of the run time was spent in domain decomposition,
+72:       6 % of the run time was spent in pair search,
+72:       you might want to increase nstlist (this has no effect on accuracy)
+72: 
+72: NOTE: 24 % of the run time was spent communicating energies,
+72:       you might want to increase some nst* mdp options
 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 72: 
+72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 72: 
 72: 
@@ -278314,6 +278755,8 @@
 72: multi-simulation job. Setup for this simulation:
 72: 
 72: Using 2 MPI processes
+72: Using 1 OpenMP thread per MPI process
+72: 
 72: 
 72: This is simulation 1 out of 2 running as a composite GROMACS
 72: multi-simulation job. Setup for this simulation:
@@ -278326,18 +278769,6 @@
 72:       and the -pin option is set to auto: will not pin threads to cpus.
 72:       This can lead to significant performance degradation.
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-72: starting mdrun 'spc2'
-72: 9 steps,      0.0 ps (continuing from step 7,      0.0 ps).
-72: 
-72: Note: The initial step is not consistent across multi simulations,
-72: but we are proceeding anyway!
-72: 
-72: Writing final coordinates.
-72: 
-72: NOTE: 37 % of the run time was spent communicating energies,
-72:       you might want to increase some nst* mdp options
-72: Using 1 OpenMP thread per MPI process
-72: 
 72: 
 72: NOTE: The number of threads is not equal to the number of (logical) cpus
 72:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -278345,21 +278776,25 @@
 72:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 72: starting mdrun 'spc2'
 72: 8 steps,      0.0 ps (continuing from step 6,      0.0 ps).
+72: starting mdrun 'spc2'
+72: 8 steps,      0.0 ps (continuing from step 6,      0.0 ps).
 72: 
-72: Note: The initial step is not consistent across multi simulations,
-72: but we are proceeding anyway!
+72: Writing final coordinates.
 72: 
 72: Writing final coordinates.
 72: 
 72: NOTE: 36 % of the run time was spent communicating energies,
 72:       you might want to increase some nst* mdp options
-72: [       OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (29 ms)
-72: [----------] 2 tests from InNvt/MultiSimTerminationTest (211 ms total)
+72: 
+72: NOTE: 37 % of the run time was spent communicating energies,
+72:       you might want to increase some nst* mdp options
+72: [       OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (8 ms)
+72: [----------] 2 tests from InNvt/MultiSimTerminationTest (17 ms total)
 72: 
 72: [----------] Global test environment tear-down
-72: [==========] 6 tests from 2 test suites ran. (844 ms total)
+72: [==========] 6 tests from 2 test suites ran. (78 ms total)
 72: [  PASSED  ] 6 tests.
-72/89 Test #72: MdrunMultiSimTests ...........................   Passed    1.63 sec
+72/89 Test #72: MdrunMultiSimTests ...........................   Passed    0.27 sec
 test 73
       Start 73: MdrunMultiSimReplexTests
 
@@ -278370,29 +278805,26 @@
 73: [----------] Global test environment set-up.
 73: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest
 73: [ RUN      ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0
-73: Setting the LD random seed to -696780881
 73: 
 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
 73:   You have set rlist larger than the interaction cut-off, but you also have
 73:   verlet-buffer-tolerance > 0. Will set rlist using
 73:   verlet-buffer-tolerance.
 73: 
+73: Setting the LD random seed to 1065254393
+73: Setting the LD random seed to 495778815
 73: 
-73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
+73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
 73:   You have set rlist larger than the interaction cut-off, but you also have
 73:   verlet-buffer-tolerance > 0. Will set rlist using
 73:   verlet-buffer-tolerance.
 73: 
-73: Generating 1-4 interactions: fudge = 0.5
-73: Number of degrees of freedom in T-Coupling group System is 9.00
-73: 
-73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
-73:   You are using a plain Coulomb cut-off, which might produce artifacts.
-73:   You might want to consider using PME electrostatics.
-73: 
 73: 
+73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
+73:   You have set rlist larger than the interaction cut-off, but you also have
+73:   verlet-buffer-tolerance > 0. Will set rlist using
+73:   verlet-buffer-tolerance.
 73: 
-73: There were 2 NOTEs
 73: 
 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
 73:   You have set rlist larger than the interaction cut-off, but you also have
@@ -278400,47 +278832,47 @@
 73:   verlet-buffer-tolerance.
 73: 
 73: Generating 1-4 interactions: fudge = 0.5
-73: Number of degrees of freedom in T-Coupling group System is 9.00
-73: 
-73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
-73:   You are using a plain Coulomb cut-off, which might produce artifacts.
-73:   You might want to consider using PME electrostatics.
-73: 
 73: 
+73: Generated 3 of the 3 non-bonded parameter combinations
 73: 
-73: There were 2 NOTEs
+73: Generated 3 of the 3 1-4 parameter combinations
 73: 
 73: Generated 3 of the 3 non-bonded parameter combinations
 73: 
 73: Generated 3 of the 3 1-4 parameter combinations
+73: Setting the LD random seed to -1342308881
+73: Setting the LD random seed to -570837125
+73: Generating 1-4 interactions: fudge = 0.5
 73: 
 73: Excluding 2 bonded neighbours molecule type 'SOL'
 73: 
-73: Setting gen_seed to -144719874
+73: Excluding 2 bonded neighbours molecule type 'SOL'
 73: 
-73: Velocities were taken from a Maxwell distribution at 298 K
+73: Generated 3 of the 3 non-bonded parameter combinations
 73: 
-73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+73: Generated 3 of the 3 1-4 parameter combinations
 73: 
-73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+73: Generated 3 of the 3 non-bonded parameter combinations
 73: 
-73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+73: Generated 3 of the 3 1-4 parameter combinations
 73: 
-73: Note that mdrun will redetermine rlist based on the actual pair-list setup
+73: Setting gen_seed to -18874645
 73: 
-73: This run will generate roughly 0 Mb of data
-73: Setting the LD random seed to -478490755
-73: Setting the LD random seed to -374407174
+73: Velocities were taken from a Maxwell distribution at 298 K
+73: Generating 1-4 interactions: fudge = 0.5
+73: Generating 1-4 interactions: fudge = 0.5
 73: 
-73: Generated 3 of the 3 non-bonded parameter combinations
+73: Setting gen_seed to -1247822850
 73: 
-73: Generated 3 of the 3 1-4 parameter combinations
+73: Velocities were taken from a Maxwell distribution at 288 K
 73: 
 73: Excluding 2 bonded neighbours molecule type 'SOL'
 73: 
-73: Setting gen_seed to 2012027599
+73: Excluding 2 bonded neighbours molecule type 'SOL'
+73: Number of degrees of freedom in T-Coupling group System is 9.00
+73: Number of degrees of freedom in T-Coupling group System is 9.00
 73: 
-73: Velocities were taken from a Maxwell distribution at 268 K
+73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: 
 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: 
@@ -278451,65 +278883,60 @@
 73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: 
 73: This run will generate roughly 0 Mb of data
-73: Setting the LD random seed to -340853922
 73: 
-73: Generated 3 of the 3 non-bonded parameter combinations
+73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 73: 
-73: Generated 3 of the 3 1-4 parameter combinations
+73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 73: 
-73: Excluding 2 bonded neighbours molecule type 'SOL'
+73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: 
-73: Setting gen_seed to -1481770273
+73: This run will generate roughly 0 Mb of data
 73: 
+73: Setting gen_seed to -413402126
 73: 
-73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
-73:   You have set rlist larger than the interaction cut-off, but you also have
-73:   verlet-buffer-tolerance > 0. Will set rlist using
-73:   verlet-buffer-tolerance.
+73: Velocities were taken from a Maxwell distribution at 278 K
 73: 
-73: Generating 1-4 interactions: fudge = 0.5
-73: Velocities were taken from a Maxwell distribution at 288 K
-73: Number of degrees of freedom in T-Coupling group System is 9.00
+73: Setting gen_seed to -134743625
 73: 
-73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+73: Velocities were taken from a Maxwell distribution at 268 K
 73: 
-73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
+73:   You are using a plain Coulomb cut-off, which might produce artifacts.
+73:   You might want to consider using PME electrostatics.
 73: 
-73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 73: 
-73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: 
-73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
+73: There were 2 NOTEs
+73: 
+73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
 73:   You are using a plain Coulomb cut-off, which might produce artifacts.
 73:   You might want to consider using PME electrostatics.
 73: 
 73: 
 73: 
-73: This run will generate roughly 0 Mb of data
-73: 
 73: There were 2 NOTEs
+73: Number of degrees of freedom in T-Coupling group System is 9.00
 73: 
-73: Generated 3 of the 3 non-bonded parameter combinations
+73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: 
-73: Generating 1-4 interactions: fudge = 0.5
-73: Generated 3 of the 3 1-4 parameter combinations
+73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: Number of degrees of freedom in T-Coupling group System is 9.00
 73: 
-73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
-73:   You are using a plain Coulomb cut-off, which might produce artifacts.
-73:   You might want to consider using PME electrostatics.
+73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 73: 
+73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 73: 
+73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: 
-73: There were 2 NOTEs
+73: This run will generate roughly 0 Mb of data
 73: 
-73: Excluding 2 bonded neighbours molecule type 'SOL'
+73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
+73:   You are using a plain Coulomb cut-off, which might produce artifacts.
+73:   You might want to consider using PME electrostatics.
 73: 
-73: Setting gen_seed to -1080110601
 73: 
-73: Velocities were taken from a Maxwell distribution at 278 K
 73: 
-73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+73: There were 2 NOTEs
 73: 
 73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 73: 
@@ -278517,43 +278944,51 @@
 73: 
 73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: 
+73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]:
+73:   You are using a plain Coulomb cut-off, which might produce artifacts.
+73:   You might want to consider using PME electrostatics.
+73: 
+73: 
+73: 
 73: This run will generate roughly 0 Mb of data
+73: 
+73: There were 2 NOTEs
 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 73: 
-73: This is simulation 1 out of 4 running as a composite GROMACS
-73: multi-simulation job. Setup for this simulation:
+73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 73: 
-73: Using 1 MPI process
-73: Using 1 OpenMP thread 
+73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 73: 
-73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 73: 
 73: This is simulation 2 out of 4 running as a composite GROMACS
 73: multi-simulation job. Setup for this simulation:
 73: 
 73: Using 1 MPI process
-73: Using 1 OpenMP thread 
-73: 
-73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+73: This is simulation 0 out of 4 running as a composite GROMACS
+73: multi-simulation job. Setup for this simulation:
 73: 
-73: This is simulation 3 out of 4 running as a composite GROMACS
+73: Using 1 MPI process
+73: This is simulation 1 out of 4 running as a composite GROMACS
 73: multi-simulation job. Setup for this simulation:
 73: 
 73: Using 1 MPI process
 73: Using 1 OpenMP thread 
 73: 
-73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-73: 
-73: This is simulation 0 out of 4 running as a composite GROMACS
+73: This is simulation 3 out of 4 running as a composite GROMACS
 73: multi-simulation job. Setup for this simulation:
 73: 
 73: Using 1 MPI process
 73: Using 1 OpenMP thread 
 73: 
+73: Using 1 OpenMP thread 
+73: 
+73: Using 1 OpenMP thread 
+73: 
 73: 
 73: NOTE: The number of threads is not equal to the number of (logical) cpus
 73:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -278590,93 +279025,97 @@
 73: Writing final coordinates.
 73: 
 73: Writing final coordinates.
-73: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (208 ms)
+73: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (13 ms)
 73: [ RUN      ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1
 73: 
-73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 73:   You have set rlist larger than the interaction cut-off, but you also have
 73:   verlet-buffer-tolerance > 0. Will set rlist using
 73:   verlet-buffer-tolerance.
 73: 
 73: 
-73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 73:   The Berendsen barostat does not generate any strictly correct ensemble,
 73:   and should not be used for new production simulations (in our opinion).
 73:   We recommend using the C-rescale barostat instead.
 73: 
+73: Setting the LD random seed to 1475759481
 73: 
-73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 73:   You have set rlist larger than the interaction cut-off, but you also have
 73:   verlet-buffer-tolerance > 0. Will set rlist using
 73:   verlet-buffer-tolerance.
 73: 
 73: 
-73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 73:   The Berendsen barostat does not generate any strictly correct ensemble,
 73:   and should not be used for new production simulations (in our opinion).
 73:   We recommend using the C-rescale barostat instead.
 73: 
+73: Setting the LD random seed to -1090552842
 73: 
-73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+73: Generated 3 of the 3 non-bonded parameter combinations
+73: 
+73: Generated 3 of the 3 1-4 parameter combinations
+73: Generating 1-4 interactions: fudge = 0.5
+73: 
+73: Excluding 2 bonded neighbours molecule type 'SOL'
+73: Generating 1-4 interactions: fudge = 0.5
+73: 
+73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 73:   You have set rlist larger than the interaction cut-off, but you also have
 73:   verlet-buffer-tolerance > 0. Will set rlist using
 73:   verlet-buffer-tolerance.
 73: 
 73: 
-73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 73:   The Berendsen barostat does not generate any strictly correct ensemble,
 73:   and should not be used for new production simulations (in our opinion).
 73:   We recommend using the C-rescale barostat instead.
 73: 
-73: Generating 1-4 interactions: fudge = 0.5
-73: Setting the LD random seed to -271751183
+73: Setting the LD random seed to -606114114
 73: 
 73: Generated 3 of the 3 non-bonded parameter combinations
 73: 
 73: Generated 3 of the 3 1-4 parameter combinations
-73: Setting the LD random seed to -2115075
-73: Setting the LD random seed to -12910756
 73: 
+73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+73:   You have set rlist larger than the interaction cut-off, but you also have
+73:   verlet-buffer-tolerance > 0. Will set rlist using
+73:   verlet-buffer-tolerance.
+73: 
+73: 
+73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+73:   The Berendsen barostat does not generate any strictly correct ensemble,
+73:   and should not be used for new production simulations (in our opinion).
+73:   We recommend using the C-rescale barostat instead.
+73: 
+73: Setting the LD random seed to -1073941524
 73: 
-73: Excluding 2 bonded neighbours molecule type 'SOL'
 73: Generated 3 of the 3 non-bonded parameter combinations
 73: 
-73: Generating 1-4 interactions: fudge = 0.5
 73: Generated 3 of the 3 1-4 parameter combinations
 73: 
-73: Setting gen_seed to -1350836226
+73: Setting gen_seed to -50335921
 73: 
 73: Velocities were taken from a Maxwell distribution at 298 K
 73: 
-73: Number of degrees of freedom in T-Coupling group System is 9.00
-73: 
-73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: Excluding 2 bonded neighbours molecule type 'SOL'
+73: Generating 1-4 interactions: fudge = 0.5
 73: 
-73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
-73: 
-73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
-73: 
-73: Note that mdrun will redetermine rlist based on the actual pair-list setup
-73: 
-73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
-73:   You are using a plain Coulomb cut-off, which might produce artifacts.
-73:   You might want to consider using PME electrostatics.
-73: 
-73: 
-73: 
-73: There were 2 NOTEs
+73: Excluding 2 bonded neighbours molecule type 'SOL'
 73: 
-73: There was 1 WARNING
+73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: 
-73: This run will generate roughly 0 Mb of data
+73: Generated 3 of the 3 non-bonded parameter combinations
 73: 
-73: Setting gen_seed to -270819445
+73: Generated 3 of the 3 1-4 parameter combinations
+73: Generating 1-4 interactions: fudge = 0.5
+73: Number of degrees of freedom in T-Coupling group System is 9.00
 73: 
-73: Velocities were taken from a Maxwell distribution at 288 K
+73: Setting gen_seed to 1069229563
 73: 
-73: Number of degrees of freedom in T-Coupling group System is 9.00
-73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+73: Velocities were taken from a Maxwell distribution at 278 K
 73: 
 73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 73: 
@@ -278684,54 +279123,53 @@
 73: 
 73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: 
-73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+73: This run will generate roughly 0 Mb of data
+73: 
+73: Excluding 2 bonded neighbours molecule type 'SOL'
+73: 
+73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 73:   You are using a plain Coulomb cut-off, which might produce artifacts.
 73:   You might want to consider using PME electrostatics.
 73: 
 73: 
 73: 
-73: This run will generate roughly 0 Mb of data
-73: 
 73: There were 2 NOTEs
 73: 
 73: There was 1 WARNING
-73: Setting the LD random seed to 2076041199
 73: 
-73: Generated 3 of the 3 non-bonded parameter combinations
+73: Setting gen_seed to -671089961
 73: 
-73: Generated 3 of the 3 1-4 parameter combinations
-73: 
-73: Excluding 2 bonded neighbours molecule type 'SOL'
-73: 
-73: Setting gen_seed to -1074397442
-73: 
-73: Velocities were taken from a Maxwell distribution at 278 K
+73: Velocities were taken from a Maxwell distribution at 288 K
+73: Number of degrees of freedom in T-Coupling group System is 9.00
+73: Number of degrees of freedom in T-Coupling group System is 9.00
 73: 
 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: 
-73: Generated 3 of the 3 non-bonded parameter combinations
-73: 
-73: Generated 3 of the 3 1-4 parameter combinations
-73: 
-73: Excluding 2 bonded neighbours molecule type 'SOL'
+73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: 
-73: Setting gen_seed to -1220543553
+73: Setting gen_seed to -289607971
 73: 
 73: Velocities were taken from a Maxwell distribution at 268 K
 73: 
-73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 73: 
 73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 73: 
 73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 73: 
+73: 
+73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+73: 
+73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: 
 73: This run will generate roughly 0 Mb of data
-73: Generating 1-4 interactions: fudge = 0.5
-73: Number of degrees of freedom in T-Coupling group System is 9.00
 73: 
-73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+73: 
+73: This run will generate roughly 0 Mb of data
+73: 
+73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 73:   You are using a plain Coulomb cut-off, which might produce artifacts.
 73:   You might want to consider using PME electrostatics.
 73: 
@@ -278740,20 +279178,17 @@
 73: There were 2 NOTEs
 73: 
 73: There was 1 WARNING
+73: Number of degrees of freedom in T-Coupling group System is 9.00
 73: 
-73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
-73:   You have set rlist larger than the interaction cut-off, but you also have
-73:   verlet-buffer-tolerance > 0. Will set rlist using
-73:   verlet-buffer-tolerance.
+73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+73:   You are using a plain Coulomb cut-off, which might produce artifacts.
+73:   You might want to consider using PME electrostatics.
 73: 
 73: 
-73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
-73:   The Berendsen barostat does not generate any strictly correct ensemble,
-73:   and should not be used for new production simulations (in our opinion).
-73:   We recommend using the C-rescale barostat instead.
 73: 
-73: Generating 1-4 interactions: fudge = 0.5
-73: Number of degrees of freedom in T-Coupling group System is 9.00
+73: There were 2 NOTEs
+73: 
+73: There was 1 WARNING
 73: 
 73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 73: 
@@ -278761,9 +279196,7 @@
 73: 
 73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: 
-73: This run will generate roughly 0 Mb of data
-73: 
-73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
+73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]:
 73:   You are using a plain Coulomb cut-off, which might produce artifacts.
 73:   You might want to consider using PME electrostatics.
 73: 
@@ -278772,35 +279205,42 @@
 73: There were 2 NOTEs
 73: 
 73: There was 1 WARNING
-73: Setting the LD random seed to -67430625
-73: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (53 ms)
-73: [ RUN      ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2
-73: Setting the LD random seed to -808452673
+73: 
+73: This run will generate roughly 0 Mb of data
+73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 73: 
-73: This is simulation 1 out of 4 running as a composite GROMACS
-73: multi-simulation job. Setup for this simulation:
+73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 73: 
-73: Using 1 MPI process
-73: Using 1 OpenMP thread 
+73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 73: 
+73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 73: 
-73: NOTE: The number of threads is not equal to the number of (logical) cpus
-73:       and the -pin option is set to auto: will not pin threads to cpus.
-73:       This can lead to significant performance degradation.
-73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-73: starting mdrun 'spc2'
-73: 2 steps,      0.0 ps.
+73: This is simulation 1 out of 4 running as a composite GROMACS
+73: multi-simulation job. Setup for this simulation:
 73: 
-73: Writing final coordinates.
-73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+73: Using 1 MPI process
+73: This is simulation 0 out of 4 running as a composite GROMACS
+73: multi-simulation job. Setup for this simulation:
 73: 
+73: Using 1 MPI process
 73: This is simulation 2 out of 4 running as a composite GROMACS
 73: multi-simulation job. Setup for this simulation:
 73: 
 73: Using 1 MPI process
+73: This is simulation 3 out of 4 running as a composite GROMACS
+73: multi-simulation job. Setup for this simulation:
+73: 
+73: Using 1 MPI process
+73: Using 1 OpenMP thread 
+73: 
+73: Using 1 OpenMP thread 
+73: 
+73: Using 1 OpenMP thread 
+73: 
 73: Using 1 OpenMP thread 
 73: 
 73: 
@@ -278808,25 +279248,16 @@
 73:       and the -pin option is set to auto: will not pin threads to cpus.
 73:       This can lead to significant performance degradation.
 73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-73: starting mdrun 'spc2'
-73: 2 steps,      0.0 ps.
-73: 
-73: Writing final coordinates.
-73: 
-73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]:
-73:   You have set rlist larger than the interaction cut-off, but you also have
-73:   verlet-buffer-tolerance > 0. Will set rlist using
-73:   verlet-buffer-tolerance.
-73: 
-73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 73: 
-73: This is simulation 0 out of 4 running as a composite GROMACS
-73: multi-simulation job. Setup for this simulation:
-73: 
-73: Using 1 MPI process
-73: Using 1 OpenMP thread 
+73: NOTE: The number of threads is not equal to the number of (logical) cpus
+73:       and the -pin option is set to auto: will not pin threads to cpus.
+73:       This can lead to significant performance degradation.
+73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 73: 
+73: NOTE: The number of threads is not equal to the number of (logical) cpus
+73:       and the -pin option is set to auto: will not pin threads to cpus.
+73:       This can lead to significant performance degradation.
+73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 73: 
 73: NOTE: The number of threads is not equal to the number of (logical) cpus
 73:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -278834,47 +279265,58 @@
 73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 73: starting mdrun 'spc2'
 73: 2 steps,      0.0 ps.
+73: starting mdrun 'spc2'
+73: 2 steps,      0.0 ps.
+73: starting mdrun 'spc2'
+73: 2 steps,      0.0 ps.
+73: starting mdrun 'spc2'
+73: 2 steps,      0.0 ps.
+73: 
+73: Writing final coordinates.
+73: 
+73: Writing final coordinates.
+73: 
+73: Writing final coordinates.
 73: 
 73: Writing final coordinates.
+73: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (8 ms)
+73: [ RUN      ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2
 73: 
 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]:
 73:   You have set rlist larger than the interaction cut-off, but you also have
 73:   verlet-buffer-tolerance > 0. Will set rlist using
 73:   verlet-buffer-tolerance.
 73: 
-73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-73: 
-73: This is simulation 3 out of 4 running as a composite GROMACS
-73: multi-simulation job. Setup for this simulation:
-73: 
-73: Using 1 MPI process
-73: Using 1 OpenMP thread 
-73: 
-73: 
-73: NOTE: The number of threads is not equal to the number of (logical) cpus
-73:       and the -pin option is set to auto: will not pin threads to cpus.
-73:       This can lead to significant performance degradation.
-73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-73: starting mdrun 'spc2'
-73: 2 steps,      0.0 ps.
-73: 
-73: Writing final coordinates.
+73: Setting the LD random seed to -558366857
+73: Generating 1-4 interactions: fudge = 0.5
 73: 
 73: Generated 3 of the 3 non-bonded parameter combinations
 73: 
-73: Generating 1-4 interactions: fudge = 0.5
 73: Generated 3 of the 3 1-4 parameter combinations
 73: 
+73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]:
+73:   You have set rlist larger than the interaction cut-off, but you also have
+73:   verlet-buffer-tolerance > 0. Will set rlist using
+73:   verlet-buffer-tolerance.
+73: 
+73: 
 73: Excluding 2 bonded neighbours molecule type 'SOL'
+73: Setting the LD random seed to -419448965
 73: 
-73: Setting gen_seed to -189245845
+73: Setting gen_seed to 1801243476
 73: 
 73: Velocities were taken from a Maxwell distribution at 298 K
 73: 
+73: Generated 3 of the 3 non-bonded parameter combinations
+73: 
+73: Generated 3 of the 3 1-4 parameter combinations
+73: Generating 1-4 interactions: fudge = 0.5
 73: Number of degrees of freedom in T-Coupling group System is 9.00
+73: 
 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: 
+73: Excluding 2 bonded neighbours molecule type 'SOL'
+73: 
 73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 73: 
 73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
@@ -278887,18 +279329,11 @@
 73: 
 73: 
 73: 
-73: This run will generate roughly 0 Mb of data
-73: 
 73: There were 2 NOTEs
-73: Generating 1-4 interactions: fudge = 0.5
-73: 
-73: Generated 3 of the 3 non-bonded parameter combinations
 73: 
-73: Generated 3 of the 3 1-4 parameter combinations
-73: 
-73: Excluding 2 bonded neighbours molecule type 'SOL'
+73: This run will generate roughly 0 Mb of data
 73: 
-73: Setting gen_seed to -537014343
+73: Setting gen_seed to -35701011
 73: 
 73: Velocities were taken from a Maxwell distribution at 278 K
 73: Number of degrees of freedom in T-Coupling group System is 9.00
@@ -278920,48 +279355,29 @@
 73: This run will generate roughly 0 Mb of data
 73: 
 73: There were 2 NOTEs
+73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 73: 
+73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+73: 
+73: This is simulation 0 out of 2 running as a composite GROMACS
+73: multi-simulation job. Setup for this simulation:
+73: 
+73: Using 2 MPI processes
 73: This is simulation 1 out of 2 running as a composite GROMACS
 73: multi-simulation job. Setup for this simulation:
 73: 
 73: Using 2 MPI processes
 73: Using 1 OpenMP thread per MPI process
 73: 
+73: Using 1 OpenMP thread per MPI process
+73: 
 73: 
 73: NOTE: The number of threads is not equal to the number of (logical) cpus
 73:       and the -pin option is set to auto: will not pin threads to cpus.
 73:       This can lead to significant performance degradation.
 73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-73: starting mdrun 'spc2'
-73: 2 steps,      0.0 ps.
-73: 
-73: Writing final coordinates.
-73: 
-73: 
-73: Dynamic load balancing report:
-73:  DLB was off during the run due to low measured imbalance.
-73:  Average load imbalance: 1.1%.
-73:  The balanceable part of the MD step is 13%, load imbalance is computed from this.
-73:  Part of the total run time spent waiting due to load imbalance: 0.1%.
-73: 
-73: 
-73: NOTE: 13 % of the run time was spent in domain decomposition,
-73:       4 % of the run time was spent in pair search,
-73:       you might want to increase nstlist (this has no effect on accuracy)
-73: 
-73: NOTE: 30 % of the run time was spent communicating energies,
-73:       you might want to increase some nst* mdp options
-73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-73: 
-73: This is simulation 0 out of 2 running as a composite GROMACS
-73: multi-simulation job. Setup for this simulation:
-73: 
-73: Using 2 MPI processes
-73: Using 1 OpenMP thread per MPI process
-73: 
 73: 
 73: NOTE: The number of threads is not equal to the number of (logical) cpus
 73:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -278969,26 +279385,57 @@
 73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 73: starting mdrun 'spc2'
 73: 2 steps,      0.0 ps.
+73: starting mdrun 'spc2'
+73: 2 steps,      0.0 ps.
+73: 
+73: Writing final coordinates.
 73: 
 73: Writing final coordinates.
 73: 
 73: 
 73: Dynamic load balancing report:
 73:  DLB was off during the run due to low measured imbalance.
-73:  Average load imbalance: 0.3%.
-73:  The balanceable part of the MD step is 12%, load imbalance is computed from this.
-73:  Part of the total run time spent waiting due to load imbalance: 0.0%.
+73:  Average load imbalance: 9.2%.
+73:  The balanceable part of the MD step is 9%, load imbalance is computed from this.
+73:  Part of the total run time spent waiting due to load imbalance: 0.8%.
 73: 
 73: 
-73: NOTE: 14 % of the run time was spent in domain decomposition,
+73: 
+73: Dynamic load balancing report:
+73:  DLB was off during the run due to low measured imbalance.
+73:  Average load imbalance: 9.2%.
+73:  The balanceable part of the MD step is 11%, load imbalance is computed from this.
+73:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+73: 
+73: 
+73: NOTE: 15 % of the run time was spent in domain decomposition,
 73:       3 % of the run time was spent in pair search,
 73:       you might want to increase nstlist (this has no effect on accuracy)
 73: 
-73: NOTE: 30 % of the run time was spent communicating energies,
+73: NOTE: 29 % of the run time was spent communicating energies,
+73:       you might want to increase some nst* mdp options
+73: 
+73: NOTE: 16 % of the run time was spent in domain decomposition,
+73:       3 % of the run time was spent in pair search,
+73:       you might want to increase nstlist (this has no effect on accuracy)
+73: 
+73: NOTE: 29 % of the run time was spent communicating energies,
 73:       you might want to increase some nst* mdp options
-73: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (16 ms)
+73: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (8 ms)
 73: [ RUN      ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3
-73: Setting the LD random seed to -573716739
+73: 
+73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
+73:   You have set rlist larger than the interaction cut-off, but you also have
+73:   verlet-buffer-tolerance > 0. Will set rlist using
+73:   verlet-buffer-tolerance.
+73: 
+73: 
+73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
+73:   The Berendsen barostat does not generate any strictly correct ensemble,
+73:   and should not be used for new production simulations (in our opinion).
+73:   We recommend using the C-rescale barostat instead.
+73: 
+73: Setting the LD random seed to -805307050
 73: 
 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
 73:   You have set rlist larger than the interaction cut-off, but you also have
@@ -279001,65 +279448,53 @@
 73:   and should not be used for new production simulations (in our opinion).
 73:   We recommend using the C-rescale barostat instead.
 73: 
+73: Generating 1-4 interactions: fudge = 0.5
 73: 
 73: Generated 3 of the 3 non-bonded parameter combinations
-73: Generating 1-4 interactions: fudge = 0.5
 73: 
 73: Generated 3 of the 3 1-4 parameter combinations
+73: Setting the LD random seed to -646201349
 73: 
 73: Excluding 2 bonded neighbours molecule type 'SOL'
 73: 
-73: Setting gen_seed to -8736836
+73: Generated 3 of the 3 non-bonded parameter combinations
 73: 
-73: Velocities were taken from a Maxwell distribution at 298 K
+73: Generated 3 of the 3 1-4 parameter combinations
+73: Generating 1-4 interactions: fudge = 0.5
+73: 
+73: Setting gen_seed to -885015045
 73: 
+73: Velocities were taken from a Maxwell distribution at 278 K
+73: 
+73: Excluding 2 bonded neighbours molecule type 'SOL'
 73: Number of degrees of freedom in T-Coupling group System is 9.00
-73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: 
-73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+73: Setting gen_seed to 2011167711
 73: 
-73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+73: Velocities were taken from a Maxwell distribution at 298 K
 73: 
-73: Note that mdrun will redetermine rlist based on the actual pair-list setup
+73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+73: Number of degrees of freedom in T-Coupling group System is 9.00
 73: 
-73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
+73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
 73:   You are using a plain Coulomb cut-off, which might produce artifacts.
 73:   You might want to consider using PME electrostatics.
 73: 
 73: 
 73: 
-73: This run will generate roughly 0 Mb of data
-73: 
 73: There were 2 NOTEs
 73: 
 73: There was 1 WARNING
 73: 
-73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
-73:   You have set rlist larger than the interaction cut-off, but you also have
-73:   verlet-buffer-tolerance > 0. Will set rlist using
-73:   verlet-buffer-tolerance.
-73: 
-73: 
-73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
-73:   The Berendsen barostat does not generate any strictly correct ensemble,
-73:   and should not be used for new production simulations (in our opinion).
-73:   We recommend using the C-rescale barostat instead.
-73: 
-73: Generating 1-4 interactions: fudge = 0.5
-73: Setting the LD random seed to -1077938211
-73: 
-73: Generated 3 of the 3 non-bonded parameter combinations
-73: 
-73: Generated 3 of the 3 1-4 parameter combinations
+73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: 
-73: Excluding 2 bonded neighbours molecule type 'SOL'
+73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 73: 
-73: Setting gen_seed to -67372629
+73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 73: 
-73: Velocities were taken from a Maxwell distribution at 278 K
-73: Number of degrees of freedom in T-Coupling group System is 9.00
+73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: 
-73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+73: This run will generate roughly 0 Mb of data
 73: 
 73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 73: 
@@ -279067,7 +279502,7 @@
 73: 
 73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: 
-73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
+73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]:
 73:   You are using a plain Coulomb cut-off, which might produce artifacts.
 73:   You might want to consider using PME electrostatics.
 73: 
@@ -279079,6 +279514,9 @@
 73: 
 73: There was 1 WARNING
 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+73: 
 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 73: 
 73: This is simulation 1 out of 2 running as a composite GROMACS
@@ -279087,33 +279525,6 @@
 73: Using 2 MPI processes
 73: Using 1 OpenMP thread per MPI process
 73: 
-73: 
-73: NOTE: The number of threads is not equal to the number of (logical) cpus
-73:       and the -pin option is set to auto: will not pin threads to cpus.
-73:       This can lead to significant performance degradation.
-73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-73: starting mdrun 'spc2'
-73: 2 steps,      0.0 ps.
-73: 
-73: Writing final coordinates.
-73: 
-73: 
-73: Dynamic load balancing report:
-73:  DLB was off during the run due to low measured imbalance.
-73:  Average load imbalance: 1.0%.
-73:  The balanceable part of the MD step is 12%, load imbalance is computed from this.
-73:  Part of the total run time spent waiting due to load imbalance: 0.1%.
-73: 
-73: 
-73: NOTE: 13 % of the run time was spent in domain decomposition,
-73:       4 % of the run time was spent in pair search,
-73:       you might want to increase nstlist (this has no effect on accuracy)
-73: 
-73: NOTE: 29 % of the run time was spent communicating energies,
-73:       you might want to increase some nst* mdp options
-73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
-73: 
 73: This is simulation 0 out of 2 running as a composite GROMACS
 73: multi-simulation job. Setup for this simulation:
 73: 
@@ -279125,125 +279536,149 @@
 73:       and the -pin option is set to auto: will not pin threads to cpus.
 73:       This can lead to significant performance degradation.
 73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+73: 
+73: NOTE: The number of threads is not equal to the number of (logical) cpus
+73:       and the -pin option is set to auto: will not pin threads to cpus.
+73:       This can lead to significant performance degradation.
+73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 73: starting mdrun 'spc2'
 73: 2 steps,      0.0 ps.
+73: starting mdrun 'spc2'
+73: 2 steps,      0.0 ps.
+73: 
+73: Writing final coordinates.
 73: 
 73: Writing final coordinates.
 73: 
 73: 
 73: Dynamic load balancing report:
 73:  DLB was off during the run due to low measured imbalance.
-73:  Average load imbalance: 0.7%.
+73:  Average load imbalance: 0.1%.
+73:  The balanceable part of the MD step is 13%, load imbalance is computed from this.
+73:  Part of the total run time spent waiting due to load imbalance: 0.0%.
+73: 
+73: 
+73: 
+73: Dynamic load balancing report:
+73:  DLB was off during the run due to low measured imbalance.
+73:  Average load imbalance: 9.0%.
 73:  The balanceable part of the MD step is 12%, load imbalance is computed from this.
-73:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+73:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 73: 
 73: 
-73: NOTE: 13 % of the run time was spent in domain decomposition,
-73:       4 % of the run time was spent in pair search,
+73: NOTE: 14 % of the run time was spent in domain decomposition,
+73:       3 % of the run time was spent in pair search,
 73:       you might want to increase nstlist (this has no effect on accuracy)
 73: 
 73: NOTE: 29 % of the run time was spent communicating energies,
 73:       you might want to increase some nst* mdp options
-73: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (15 ms)
-73: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (310 ms total)
 73: 
-73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest
-73: [ RUN      ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0
-73: Setting the LD random seed to -209799206
+73: NOTE: 15 % of the run time was spent in domain decomposition,
+73:       3 % of the run time was spent in pair search,
+73:       you might want to increase nstlist (this has no effect on accuracy)
 73: 
-73: Generated 3 of the 3 non-bonded parameter combinations
+73: NOTE: 30 % of the run time was spent communicating energies,
+73:       you might want to increase some nst* mdp options
+73: [       OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (8 ms)
+73: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (38 ms total)
 73: 
-73: Generated 3 of the 3 1-4 parameter combinations
+73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest
+73: [ RUN      ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0
 73: 
-73: Excluding 2 bonded neighbours molecule type 'SOL'
+73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+73:   You have set rlist larger than the interaction cut-off, but you also have
+73:   verlet-buffer-tolerance > 0. Will set rlist using
+73:   verlet-buffer-tolerance.
 73: 
-73: Setting gen_seed to -343936056
+73: Setting the LD random seed to 804732855
+73: Setting the LD random seed to 1566568350
+73: Setting the LD random seed to -16843941
+73: Setting the LD random seed to -1648398465
 73: 
-73: Velocities were taken from a Maxwell distribution at 278 K
+73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+73:   You have set rlist larger than the interaction cut-off, but you also have
+73:   verlet-buffer-tolerance > 0. Will set rlist using
+73:   verlet-buffer-tolerance.
 73: 
-73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: 
-73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+73:   You have set rlist larger than the interaction cut-off, but you also have
+73:   verlet-buffer-tolerance > 0. Will set rlist using
+73:   verlet-buffer-tolerance.
 73: 
-73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+73: Generating 1-4 interactions: fudge = 0.5
 73: 
-73: Note that mdrun will redetermine rlist based on the actual pair-list setup
+73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+73:   You have set rlist larger than the interaction cut-off, but you also have
+73:   verlet-buffer-tolerance > 0. Will set rlist using
+73:   verlet-buffer-tolerance.
 73: 
-73: This run will generate roughly 0 Mb of data
-73: Setting the LD random seed to -436486465
 73: 
 73: Generated 3 of the 3 non-bonded parameter combinations
 73: 
 73: Generated 3 of the 3 1-4 parameter combinations
+73: Generating 1-4 interactions: fudge = 0.5
+73: Generating 1-4 interactions: fudge = 0.5
 73: 
 73: Excluding 2 bonded neighbours molecule type 'SOL'
 73: 
-73: Setting gen_seed to 2113830653
+73: Generated 3 of the 3 non-bonded parameter combinations
 73: 
-73: Velocities were taken from a Maxwell distribution at 298 K
+73: Generated 3 of the 3 1-4 parameter combinations
 73: 
-73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+73: Generated 3 of the 3 non-bonded parameter combinations
 73: 
-73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+73: Generated 3 of the 3 1-4 parameter combinations
 73: 
-73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+73: Generated 3 of the 3 non-bonded parameter combinations
 73: 
-73: Note that mdrun will redetermine rlist based on the actual pair-list setup
+73: Generated 3 of the 3 1-4 parameter combinations
+73: Generating 1-4 interactions: fudge = 0.5
 73: 
-73: This run will generate roughly 0 Mb of data
+73: Excluding 2 bonded neighbours molecule type 'SOL'
 73: 
-73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-73:   You have set rlist larger than the interaction cut-off, but you also have
-73:   verlet-buffer-tolerance > 0. Will set rlist using
-73:   verlet-buffer-tolerance.
+73: Excluding 2 bonded neighbours molecule type 'SOL'
 73: 
-73: Generating 1-4 interactions: fudge = 0.5
-73: Number of degrees of freedom in T-Coupling group System is 9.00
+73: Excluding 2 bonded neighbours molecule type 'SOL'
 73: 
-73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-73:   You are using a plain Coulomb cut-off, which might produce artifacts.
-73:   You might want to consider using PME electrostatics.
+73: Setting gen_seed to -1116700961
 73: 
+73: Velocities were taken from a Maxwell distribution at 298 K
 73: 
+73: Setting gen_seed to -67242642
 73: 
-73: There were 2 NOTEs
+73: Velocities were taken from a Maxwell distribution at 268 K
 73: 
-73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-73:   You have set rlist larger than the interaction cut-off, but you also have
-73:   verlet-buffer-tolerance > 0. Will set rlist using
-73:   verlet-buffer-tolerance.
+73: Setting gen_seed to -34637126
 73: 
-73: Generating 1-4 interactions: fudge = 0.5
+73: Velocities were taken from a Maxwell distribution at 288 K
 73: Number of degrees of freedom in T-Coupling group System is 9.00
 73: 
-73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-73:   You are using a plain Coulomb cut-off, which might produce artifacts.
-73:   You might want to consider using PME electrostatics.
+73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: 
+73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 73: 
+73: Setting gen_seed to -689997959
 73: 
-73: There were 2 NOTEs
+73: Velocities were taken from a Maxwell distribution at 278 K
 73: 
-73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-73:   You have set rlist larger than the interaction cut-off, but you also have
-73:   verlet-buffer-tolerance > 0. Will set rlist using
-73:   verlet-buffer-tolerance.
+73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 73: 
-73: Setting the LD random seed to -684735441
+73: Number of degrees of freedom in T-Coupling group System is 9.00
+73: Number of degrees of freedom in T-Coupling group System is 9.00
 73: 
-73: Generated 3 of the 3 non-bonded parameter combinations
-73: Generating 1-4 interactions: fudge = 0.5
+73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 73: 
-73: Generated 3 of the 3 1-4 parameter combinations
+73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: 
-73: Excluding 2 bonded neighbours molecule type 'SOL'
+73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 73: 
-73: Setting gen_seed to 1072406519
+73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 73: 
-73: Velocities were taken from a Maxwell distribution at 288 K
+73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: 
-73: Number of degrees of freedom in T-Coupling group System is 9.00
-73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+73: This run will generate roughly 0 Mb of data
 73: 
 73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 73: 
@@ -279251,71 +279686,74 @@
 73: 
 73: Note that mdrun will redetermine rlist based on the actual pair-list setup
 73: 
-73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-73:   You are using a plain Coulomb cut-off, which might produce artifacts.
-73:   You might want to consider using PME electrostatics.
-73: 
-73: 
-73: 
 73: This run will generate roughly 0 Mb of data
-73: Setting the LD random seed to 1333771087
 73: 
-73: Generated 3 of the 3 non-bonded parameter combinations
+73: This run will generate roughly 0 Mb of data
 73: 
-73: Generated 3 of the 3 1-4 parameter combinations
+73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+73:   You are using a plain Coulomb cut-off, which might produce artifacts.
+73:   You might want to consider using PME electrostatics.
 73: 
-73: Excluding 2 bonded neighbours molecule type 'SOL'
 73: 
-73: Setting gen_seed to 2084349943
 73: 
-73: Velocities were taken from a Maxwell distribution at 268 K
+73: There were 2 NOTEs
 73: 
-73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+73:   You are using a plain Coulomb cut-off, which might produce artifacts.
+73:   You might want to consider using PME electrostatics.
 73: 
-73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
 73: 
-73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
 73: 
-73: Note that mdrun will redetermine rlist based on the actual pair-list setup
+73: There were 2 NOTEs
 73: 
-73: This run will generate roughly 0 Mb of data
+73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+73:   You are using a plain Coulomb cut-off, which might produce artifacts.
+73:   You might want to consider using PME electrostatics.
 73: 
-73: There were 2 NOTEs
 73: 
-73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
-73:   You have set rlist larger than the interaction cut-off, but you also have
-73:   verlet-buffer-tolerance > 0. Will set rlist using
-73:   verlet-buffer-tolerance.
 73: 
-73: Generating 1-4 interactions: fudge = 0.5
+73: There were 2 NOTEs
 73: Number of degrees of freedom in T-Coupling group System is 9.00
 73: 
-73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
+73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+73: 
+73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]:
 73:   You are using a plain Coulomb cut-off, which might produce artifacts.
 73:   You might want to consider using PME electrostatics.
 73: 
 73: 
 73: 
 73: There were 2 NOTEs
+73: 
+73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm
+73: 
+73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm
+73: 
+73: Note that mdrun will redetermine rlist based on the actual pair-list setup
+73: 
+73: This run will generate roughly 0 Mb of data
+73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 73: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
 73: 
 73: This is simulation 2 out of 4 running as a composite GROMACS
 73: multi-simulation job. Setup for this simulation:
 73: 
 73: Using 1 MPI process
-73: Using 1 OpenMP thread 
+73: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
 73: 
+73: This is simulation 0 out of 4 running as a composite GROMACS
+73: multi-simulation job. Setup for this simulation:
 73: 
-73: NOTE: The number of threads is not equal to the number of (logical) cpus
-73:       and the -pin option is set to auto: will not pin threads to cpus.
-73:       This can lead to significant performance degradation.
-73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-73: starting mdrun 'spc2'
-73: 100 steps,      0.1 ps.
+73: Using 1 MPI process
+73: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
 73: 
-73: Step 5: Run time exceeded 0.000 hours, will terminate the run within 400 steps
-73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+73: This is simulation 3 out of 4 running as a composite GROMACS
+73: multi-simulation job. Setup for this simulation:
+73: 
+73: Using 1 MPI process
 73: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
 73: 
 73: This is simulation 1 out of 4 running as a composite GROMACS
@@ -279324,22 +279762,10 @@
 73: Using 1 MPI process
 73: Using 1 OpenMP thread 
 73: 
+73: Using 1 OpenMP thread 
 73: 
-73: NOTE: The number of threads is not equal to the number of (logical) cpus
-73:       and the -pin option is set to auto: will not pin threads to cpus.
-73:       This can lead to significant performance degradation.
-73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-73: starting mdrun 'spc2'
-73: 100 steps,      0.1 ps.
-73: 
-73: Step 5: Run time exceeded 0.000 hours, will terminate the run within 400 steps
-73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-73: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
-73: 
-73: This is simulation 3 out of 4 running as a composite GROMACS
-73: multi-simulation job. Setup for this simulation:
+73: Using 1 OpenMP thread 
 73: 
-73: Using 1 MPI process
 73: Using 1 OpenMP thread 
 73: 
 73: 
@@ -279347,19 +279773,16 @@
 73:       and the -pin option is set to auto: will not pin threads to cpus.
 73:       This can lead to significant performance degradation.
 73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-73: starting mdrun 'spc2'
-73: 100 steps,      0.1 ps.
-73: 
-73: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps
-73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-73: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7
-73: 
-73: This is simulation 0 out of 4 running as a composite GROMACS
-73: multi-simulation job. Setup for this simulation:
 73: 
-73: Using 1 MPI process
-73: Using 1 OpenMP thread 
+73: NOTE: The number of threads is not equal to the number of (logical) cpus
+73:       and the -pin option is set to auto: will not pin threads to cpus.
+73:       This can lead to significant performance degradation.
+73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 73: 
+73: NOTE: The number of threads is not equal to the number of (logical) cpus
+73:       and the -pin option is set to auto: will not pin threads to cpus.
+73:       This can lead to significant performance degradation.
+73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 73: 
 73: NOTE: The number of threads is not equal to the number of (logical) cpus
 73:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -279367,84 +279790,87 @@
 73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 73: starting mdrun 'spc2'
 73: 100 steps,      0.1 ps.
+73: starting mdrun 'spc2'
+73: 100 steps,      0.1 ps.
+73: starting mdrun 'spc2'
+73: 100 steps,      0.1 ps.
+73: starting mdrun 'spc2'
+73: 100 steps,      0.1 ps.
 73: 
-73: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps
+73: Step 5: Run time exceeded 0.000 hours, will terminate the run within 400 steps
 73: 
-73: Writing final coordinates.
-73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-73: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
-73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
+73: Step 5: Run time exceeded 0.000 hours, will terminate the run within 400 steps
 73: 
+73: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps
 73: 
-73: This is simulation 3 out of 4 running as a composite GROMACS
-73: multi-simulation job. Setup for this simulation:
+73: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps
 73: 
-73: Using 1 MPI process
-73: Using 1 OpenMP thread 
+73: Writing final coordinates.
 73: 
+73: Writing final coordinates.
 73: 
-73: NOTE: The number of threads is not equal to the number of (logical) cpus
-73:       and the -pin option is set to auto: will not pin threads to cpus.
-73:       This can lead to significant performance degradation.
-73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-73: starting mdrun 'spc2'
-73: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
+73: Writing final coordinates.
 73: 
 73: Writing final coordinates.
+73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 73: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
+73: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
+73: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
+73: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
+73: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812
+73: 
+73: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812
+73: 
+73: 
+73: This is simulation 0 out of 4 running as a composite GROMACS
+73: multi-simulation job. Setup for this simulation:
 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811
 73: 
 73: 
-73: This is simulation 2 out of 4 running as a composite GROMACS
+73: This is simulation 1 out of 4 running as a composite GROMACS
 73: multi-simulation job. Setup for this simulation:
 73: 
 73: Using 1 MPI process
-73: Using 1 OpenMP thread 
+73: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812
 73: 
 73: 
-73: NOTE: The number of threads is not equal to the number of (logical) cpus
-73:       and the -pin option is set to auto: will not pin threads to cpus.
-73:       This can lead to significant performance degradation.
-73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-73: starting mdrun 'spc2'
-73: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
+73: This is simulation 2 out of 4 running as a composite GROMACS
+73: multi-simulation job. Setup for this simulation:
 73: 
-73: Writing final coordinates.
-73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-73: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
-73: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812
+73: Using 1 MPI process
 73: 
+73: Using 1 MPI process
 73: 
-73: This is simulation 1 out of 4 running as a composite GROMACS
+73: This is simulation 3 out of 4 running as a composite GROMACS
 73: multi-simulation job. Setup for this simulation:
 73: 
 73: Using 1 MPI process
 73: Using 1 OpenMP thread 
 73: 
+73: Using 1 OpenMP thread 
+73: 
+73: Using 1 OpenMP thread 
+73: 
+73: Using 1 OpenMP thread 
+73: 
 73: 
 73: NOTE: The number of threads is not equal to the number of (logical) cpus
 73:       and the -pin option is set to auto: will not pin threads to cpus.
 73:       This can lead to significant performance degradation.
 73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-73: starting mdrun 'spc2'
-73: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
 73: 
-73: Writing final coordinates.
-73: 
-73: NOTE: 22 % of the run time was spent in pair search,
-73:       you might want to increase nstlist (this has no effect on accuracy)
-73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-73: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps
-73: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812
-73: 
-73: 
-73: This is simulation 0 out of 4 running as a composite GROMACS
-73: multi-simulation job. Setup for this simulation:
-73: 
-73: Using 1 MPI process
-73: Using 1 OpenMP thread 
+73: NOTE: The number of threads is not equal to the number of (logical) cpus
+73:       and the -pin option is set to auto: will not pin threads to cpus.
+73:       This can lead to significant performance degradation.
+73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 73: 
+73: NOTE: The number of threads is not equal to the number of (logical) cpus
+73:       and the -pin option is set to auto: will not pin threads to cpus.
+73:       This can lead to significant performance degradation.
+73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 73: 
 73: NOTE: The number of threads is not equal to the number of (logical) cpus
 73:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -279452,21 +279878,27 @@
 73:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 73: starting mdrun 'spc2'
 73: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
+73: starting mdrun 'spc2'
+73: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
+73: starting mdrun 'spc2'
+73: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
+73: starting mdrun 'spc2'
+73: 102 steps,      0.1 ps (continuing from step 100,      0.1 ps).
 73: 
 73: Writing final coordinates.
 73: 
 73: Writing final coordinates.
 73: 
 73: Writing final coordinates.
-73: [       OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (72 ms)
-73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (80 ms total)
+73: 
+73: Writing final coordinates.
+73: [       OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (15 ms)
+73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (15 ms total)
 73: 
 73: [----------] Global test environment tear-down
-73: [==========] 5 tests from 2 test suites ran. (451 ms total)
+73: [==========] 5 tests from 2 test suites ran. (77 ms total)
 73: [  PASSED  ] 5 tests.
-73: 
-73: Writing final coordinates.
-73/89 Test #73: MdrunMultiSimReplexTests .....................   Passed    0.94 sec
+73/89 Test #73: MdrunMultiSimReplexTests .....................   Passed    0.27 sec
 test 74
       Start 74: MdrunMultiSimReplexEquivalenceTests
 
@@ -279476,6 +279908,7 @@
 74: [==========] Running 10 tests from 2 test suites.
 74: [----------] Global test environment set-up.
 74: [----------] 8 tests from LF/ReplicaExchangeTest
+74: [ RUN      ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s
 74: 
 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
@@ -279488,42 +279921,45 @@
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
-74: [ RUN      ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: Generated 330891 of the 330891 non-bonded parameter combinations
-74: Generating 1-4 interactions: fudge = 0.5
-74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generating 1-4 interactions: fudge = 0.5
 74: Generating 1-4 interactions: fudge = 0.5
+74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generating 1-4 interactions: fudge = 0.5
 74: Generated 330891 of the 330891 non-bonded parameter combinations
+74: Generating 1-4 interactions: fudge = 0.5
+74: 
+74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
 74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Velocities were taken from a Maxwell distribution at 278 K
-74: Number of degrees of freedom in T-Coupling group System is 27.00
+74: Velocities were taken from a Maxwell distribution at 288 K
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
-74:   You are using a plain Coulomb cut-off, which might produce artifacts.
-74:   You might want to consider using PME electrostatics.
+74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: 
+74: Velocities were taken from a Maxwell distribution at 298 K
 74: 
+74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
+74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: There were 2 NOTEs
+74: Velocities were taken from a Maxwell distribution at 278 K
+74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
@@ -279535,19 +279971,24 @@
 74: 
 74: This run will generate roughly 0 Mb of data
 74: 
-74: Generated 330891 of the 330891 1-4 parameter combinations
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74:   You are using a plain Coulomb cut-off, which might produce artifacts.
+74:   You might want to consider using PME electrostatics.
 74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Velocities were taken from a Maxwell distribution at 268 K
 74: 
-74: Generated 330891 of the 330891 1-4 parameter combinations
+74: There were 2 NOTEs
 74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
-74: Velocities were taken from a Maxwell distribution at 298 K
+74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
 74: 
-74: Number of degrees of freedom in T-Coupling group System is 27.00
+74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
+74: 
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: 
+74: This run will generate roughly 0 Mb of data
 74: 
 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -279556,9 +279997,11 @@
 74: 
 74: 
 74: There were 2 NOTEs
+74: 
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
@@ -279566,8 +280009,6 @@
 74: 
 74: There were 2 NOTEs
 74: 
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-74: 
 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
 74: 
 74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
@@ -279576,22 +280017,13 @@
 74: 
 74: This run will generate roughly 0 Mb of data
 74: 
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
-74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
-74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
-74: 
-74: This run will generate roughly 0 Mb of data
 74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Velocities were taken from a Maxwell distribution at 288 K
-74: 
+74: Velocities were taken from a Maxwell distribution at 268 K
 74: Number of degrees of freedom in T-Coupling group System is 27.00
+74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
@@ -279600,58 +280032,49 @@
 74: 
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74: 
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
 74: 
-74: This run will generate roughly 0 Mb of data
-74: 
 74: There were 2 NOTEs
+74: This run will generate roughly 0 Mb of data
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: This is simulation 0 out of 4 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
-74: 
-74: Using 1 MPI process
-74: Using 1 OpenMP thread 
-74: 
+74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
+74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: Writing final coordinates.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
 74: This is simulation 3 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
-74: Using 1 OpenMP thread 
-74: 
-74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: 
-74: Writing final coordinates.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
+74: This is simulation 0 out of 4 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
 74: 
+74: Using 1 MPI process
 74: This is simulation 2 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
+74: This is simulation 1 out of 4 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
+74: 
+74: Using 1 MPI process
+74: Using 1 OpenMP thread 
+74: 
+74: Using 1 OpenMP thread 
+74: 
+74: Using 1 OpenMP thread 
+74: 
 74: Using 1 OpenMP thread 
 74: 
 74: 
@@ -279659,19 +280082,16 @@
 74:       and the -pin option is set to auto: will not pin threads to cpus.
 74:       This can lead to significant performance degradation.
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
 74: 
-74: Writing final coordinates.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
-74: 
-74: This is simulation 1 out of 4 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
-74: 
-74: Using 1 MPI process
-74: Using 1 OpenMP thread 
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: 
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: 
 74: NOTE: The number of threads is not equal to the number of (logical) cpus
 74:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -279679,6 +280099,18 @@
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
 74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
+74: 
+74: Writing final coordinates.
+74: 
+74: Writing final coordinates.
+74: 
+74: Writing final coordinates.
 74: 
 74: Writing final coordinates.
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file
@@ -279690,16 +280122,16 @@
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-74: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (323 ms)
+74: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (200 ms)
 74: [ RUN      ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are generating velocities so I am assuming you are equilibrating a
 74:   system. You are using Parrinello-Rahman pressure coupling, but this can
 74:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -279707,13 +280139,13 @@
 74:   system, you can probably ignore this warning.
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are generating velocities so I am assuming you are equilibrating a
 74:   system. You are using Parrinello-Rahman pressure coupling, but this can
 74:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -279721,13 +280153,13 @@
 74:   system, you can probably ignore this warning.
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are generating velocities so I am assuming you are equilibrating a
 74:   system. You are using Parrinello-Rahman pressure coupling, but this can
 74:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -279735,13 +280167,13 @@
 74:   system, you can probably ignore this warning.
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are generating velocities so I am assuming you are equilibrating a
 74:   system. You are using Parrinello-Rahman pressure coupling, but this can
 74:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -279749,12 +280181,12 @@
 74:   system, you can probably ignore this warning.
 74: 
 74: Generated 330891 of the 330891 non-bonded parameter combinations
+74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generating 1-4 interactions: fudge = 0.5
 74: Generating 1-4 interactions: fudge = 0.5
 74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generating 1-4 interactions: fudge = 0.5
-74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generating 1-4 interactions: fudge = 0.5
 74: 
 74: Generated 330891 of the 330891 1-4 parameter combinations
@@ -279763,14 +280195,24 @@
 74: 
 74: Velocities were taken from a Maxwell distribution at 298 K
 74: 
-74: Number of degrees of freedom in T-Coupling group System is 27.00
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
+74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
+74: Velocities were taken from a Maxwell distribution at 288 K
 74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: Generated 330891 of the 330891 1-4 parameter combinations
+74: 
+74: Generated 330891 of the 330891 1-4 parameter combinations
+74: 
+74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: 
+74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: 
+74: Velocities were taken from a Maxwell distribution at 268 K
+74: 
+74: Velocities were taken from a Maxwell distribution at 278 K
+74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -279778,18 +280220,19 @@
 74: 
 74: 
 74: 
-74: This run will generate roughly 0 Mb of data
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
-74: There were 2 NOTEs
+74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
 74: 
-74: There was 1 WARNING
+74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
 74: 
-74: Generated 330891 of the 330891 1-4 parameter combinations
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: This run will generate roughly 0 Mb of data
 74: 
-74: Velocities were taken from a Maxwell distribution at 278 K
-74: Number of degrees of freedom in T-Coupling group System is 27.00
+74: There were 2 NOTEs
+74: 
+74: There was 1 WARNING
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
@@ -279799,33 +280242,22 @@
 74: 
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
+74: This run will generate roughly 0 Mb of data
+74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
-74: This run will generate roughly 0 Mb of data
 74: 
 74: There were 2 NOTEs
 74: 
 74: There was 1 WARNING
-74: 
-74: Generated 330891 of the 330891 1-4 parameter combinations
-74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
-74: 
-74: Velocities were taken from a Maxwell distribution at 268 K
-74: 
-74: Generated 330891 of the 330891 1-4 parameter combinations
-74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
-74: 
-74: Velocities were taken from a Maxwell distribution at 288 K
 74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
@@ -279853,8 +280285,6 @@
 74: 
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: This run will generate roughly 0 Mb of data
-74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
@@ -279864,63 +280294,59 @@
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: This run will generate roughly 0 Mb of data
+74: 
+74: This run will generate roughly 0 Mb of data
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: This is simulation 2 out of 4 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
-74: 
-74: Using 1 MPI process
-74: Using 1 OpenMP thread 
+74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
+74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
 74: This is simulation 0 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
+74: This is simulation 3 out of 4 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
-74: Using 1 OpenMP thread 
+74: This is simulation 1 out of 4 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
 74: 
+74: Using 1 MPI process
 74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
+74: Using 1 MPI process
+74: Using 1 OpenMP thread 
 74: 
-74: This is simulation 3 out of 4 running as a composite GROMACS
+74: This is simulation 2 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
 74: Using 1 OpenMP thread 
 74: 
+74: Using 1 OpenMP thread 
+74: 
+74: Using 1 OpenMP thread 
+74: 
 74: 
 74: NOTE: The number of threads is not equal to the number of (logical) cpus
 74:       and the -pin option is set to auto: will not pin threads to cpus.
 74:       This can lead to significant performance degradation.
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: This is simulation 1 out of 4 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
-74: 
-74: Using 1 MPI process
-74: Using 1 OpenMP thread 
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: 
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: 
 74: NOTE: The number of threads is not equal to the number of (logical) cpus
 74:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -279928,72 +280354,78 @@
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
 74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
 74: 
 74: Writing final coordinates.
 74: 
 74: Writing final coordinates.
-74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file
-74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-74: Writing final coordinates.
 74: 
 74: Writing final coordinates.
 74: 
+74: Writing final coordinates.
+74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file
+74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-74: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (317 ms)
+74: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (150 ms)
 74: [ RUN      ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 74:   1
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 74:   1
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 74:   1
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 74:   1
 74: 
 74: Generated 330891 of the 330891 non-bonded parameter combinations
-74: Generating 1-4 interactions: fudge = 0.5
 74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generating 1-4 interactions: fudge = 0.5
+74: Generating 1-4 interactions: fudge = 0.5
 74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generating 1-4 interactions: fudge = 0.5
 74: Generated 330891 of the 330891 non-bonded parameter combinations
@@ -280001,9 +280433,16 @@
 74: 
 74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
+74: Generated 330891 of the 330891 1-4 parameter combinations
+74: 
+74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
 74: Velocities were taken from a Maxwell distribution at 288 K
+74: 
+74: Velocities were taken from a Maxwell distribution at 268 K
+74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
@@ -280014,22 +280453,15 @@
 74: 
 74: There were 3 NOTEs
 74: 
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
-74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
-74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74:   You are using a plain Coulomb cut-off, which might produce artifacts.
+74:   You might want to consider using PME electrostatics.
 74: 
-74: This run will generate roughly 0 Mb of data
 74: 
-74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: There were 3 NOTEs
 74: 
-74: Velocities were taken from a Maxwell distribution at 278 K
-74: Number of degrees of freedom in T-Coupling group System is 27.00
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
@@ -280039,21 +280471,27 @@
 74: 
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
-74:   You are using a plain Coulomb cut-off, which might produce artifacts.
-74:   You might want to consider using PME electrostatics.
+74: This run will generate roughly 0 Mb of data
+74: 
+74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
 74: 
+74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
 74: 
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: This run will generate roughly 0 Mb of data
 74: 
-74: There were 3 NOTEs
+74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
 74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Velocities were taken from a Maxwell distribution at 268 K
+74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: 
+74: Velocities were taken from a Maxwell distribution at 278 K
+74: 
+74: Velocities were taken from a Maxwell distribution at 298 K
 74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
@@ -280064,22 +280502,16 @@
 74: 
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
+74: This run will generate roughly 0 Mb of data
+74: 
+74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
 74: 
-74: This run will generate roughly 0 Mb of data
-74: 
 74: There were 3 NOTEs
 74: 
-74: Generated 330891 of the 330891 1-4 parameter combinations
-74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
-74: 
-74: Velocities were taken from a Maxwell distribution at 298 K
-74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
@@ -280098,63 +280530,57 @@
 74: 
 74: 
 74: There were 3 NOTEs
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: This is simulation 2 out of 4 running as a composite GROMACS
+74: This is simulation 0 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
-74: 
-74: Using 1 MPI process
-74: Using 1 OpenMP thread 
-74: 
-74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
 74: This is simulation 3 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
-74: Using 1 MPI process
-74: Using 1 OpenMP thread 
+74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
+74: This is simulation 1 out of 4 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
 74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Using 1 MPI process
 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: This is simulation 1 out of 4 running as a composite GROMACS
+74: This is simulation 2 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
+74: 
+74: Using 1 MPI process
+74: Using 1 MPI process
 74: Using 1 OpenMP thread 
+74: Using 1 OpenMP thread 
+74: 
+74: Using 1 OpenMP thread 
+74: 
+74: Using 1 OpenMP thread 
+74: 
 74: 
 74: 
 74: NOTE: The number of threads is not equal to the number of (logical) cpus
 74:       and the -pin option is set to auto: will not pin threads to cpus.
 74:       This can lead to significant performance degradation.
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
-74: 
-74: This is simulation 0 out of 4 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
 74: 
-74: Using 1 MPI process
-74: Using 1 OpenMP thread 
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: 
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: 
 74: NOTE: The number of threads is not equal to the number of (logical) cpus
 74:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -280162,6 +280588,12 @@
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
 74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
 74: 
 74: Writing final coordinates.
 74: 
@@ -280178,21 +280610,21 @@
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-74: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (279 ms)
+74: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (152 ms)
 74: [ RUN      ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 74:   1
 74: 
 74: 
-74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are generating velocities so I am assuming you are equilibrating a
 74:   system. You are using Parrinello-Rahman pressure coupling, but this can
 74:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -280200,18 +280632,18 @@
 74:   system, you can probably ignore this warning.
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 74:   1
 74: 
 74: 
-74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are generating velocities so I am assuming you are equilibrating a
 74:   system. You are using Parrinello-Rahman pressure coupling, but this can
 74:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -280219,18 +280651,18 @@
 74:   system, you can probably ignore this warning.
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 74:   1
 74: 
 74: 
-74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are generating velocities so I am assuming you are equilibrating a
 74:   system. You are using Parrinello-Rahman pressure coupling, but this can
 74:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -280238,18 +280670,18 @@
 74:   system, you can probably ignore this warning.
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 74:   1
 74: 
 74: 
-74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are generating velocities so I am assuming you are equilibrating a
 74:   system. You are using Parrinello-Rahman pressure coupling, but this can
 74:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -280257,12 +280689,12 @@
 74:   system, you can probably ignore this warning.
 74: 
 74: Generated 330891 of the 330891 non-bonded parameter combinations
-74: Generating 1-4 interactions: fudge = 0.5
 74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generating 1-4 interactions: fudge = 0.5
-74: Generated 330891 of the 330891 non-bonded parameter combinations
+74: Generating 1-4 interactions: fudge = 0.5
 74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generating 1-4 interactions: fudge = 0.5
+74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generating 1-4 interactions: fudge = 0.5
 74: 
 74: Generated 330891 of the 330891 1-4 parameter combinations
@@ -280271,32 +280703,32 @@
 74: 
 74: Velocities were taken from a Maxwell distribution at 288 K
 74: 
-74: Number of degrees of freedom in T-Coupling group System is 27.00
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
-74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
+74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
+74: Velocities were taken from a Maxwell distribution at 268 K
+74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
-74: This run will generate roughly 0 Mb of data
 74: 
 74: There were 3 NOTEs
 74: 
 74: There was 1 WARNING
 74: 
-74: Generated 330891 of the 330891 1-4 parameter combinations
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
 74: 
-74: Velocities were taken from a Maxwell distribution at 298 K
+74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
+74: 
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: 
+74: This run will generate roughly 0 Mb of data
 74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
@@ -280307,29 +280739,30 @@
 74: 
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
+74: This run will generate roughly 0 Mb of data
 74: 
-74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
-74: This run will generate roughly 0 Mb of data
 74: 
 74: There were 3 NOTEs
 74: 
 74: There was 1 WARNING
 74: 
-74: 
 74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Velocities were taken from a Maxwell distribution at 278 K
+74: Velocities were taken from a Maxwell distribution at 298 K
+74: 
 74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Velocities were taken from a Maxwell distribution at 268 K
+74: Velocities were taken from a Maxwell distribution at 278 K
+74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
@@ -280338,9 +280771,10 @@
 74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
 74: 
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
-74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
-74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
+74: This run will generate roughly 0 Mb of data
+74: 
+74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
@@ -280349,17 +280783,7 @@
 74: There were 3 NOTEs
 74: 
 74: There was 1 WARNING
-74: 
-74: This run will generate roughly 0 Mb of data
-74: 
 74: Number of degrees of freedom in T-Coupling group System is 27.00
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
-74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
-74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -280367,50 +280791,53 @@
 74: 
 74: 
 74: 
-74: This run will generate roughly 0 Mb of data
-74: 
 74: There were 3 NOTEs
 74: 
 74: There was 1 WARNING
+74: 
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+74: 
+74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
+74: 
+74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
+74: 
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: 
+74: This run will generate roughly 0 Mb of data
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
+74: 
 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
 74: This is simulation 3 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
+74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: Using 1 MPI process
-74: Using 1 OpenMP thread 
-74: 
+74: This is simulation 0 out of 4 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
 74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Using 1 MPI process
 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
+74: This is simulation 2 out of 4 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
+74: 
+74: Using 1 MPI process
 74: This is simulation 1 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
-74: Using 1 OpenMP thread 
 74: 
+74: Using 1 MPI process
+74: Using 1 OpenMP thread 
 74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
+74: Using 1 OpenMP thread 
 74: 
-74: This is simulation 0 out of 4 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
+74: Using 1 OpenMP thread 
 74: 
-74: Using 1 MPI process
 74: Using 1 OpenMP thread 
 74: 
 74: 
@@ -280418,17 +280845,16 @@
 74:       and the -pin option is set to auto: will not pin threads to cpus.
 74:       This can lead to significant performance degradation.
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: This is simulation 2 out of 4 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
-74: 
-74: Using 1 MPI process
-74: Using 1 OpenMP thread 
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: 
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: 
 74: NOTE: The number of threads is not equal to the number of (logical) cpus
 74:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -280436,6 +280862,12 @@
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
 74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
 74: 
 74: Writing final coordinates.
 74: 
@@ -280452,7 +280884,7 @@
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-74: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (288 ms)
+74: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (153 ms)
 74: [ RUN      ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s
 74: 
 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
@@ -280476,31 +280908,31 @@
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
 74: Velocities were taken from a Maxwell distribution at 298 K
-74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
+74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
+74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: Velocities were taken from a Maxwell distribution at 278 K
 74: 
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
-74: This run will generate roughly 0 Mb of data
 74: 
 74: There were 2 NOTEs
 74: 
-74: Generated 330891 of the 330891 1-4 parameter combinations
+74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
 74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
 74: 
-74: Velocities were taken from a Maxwell distribution at 278 K
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: 
+74: This run will generate roughly 0 Mb of data
 74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
@@ -280526,16 +280958,16 @@
 74: 
 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: This is simulation 1 out of 2 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
-74: 
-74: Using 2 MPI processes
 74: This is simulation 0 out of 2 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 2 MPI processes
 74: Using 1 OpenMP thread per MPI process
 74: 
+74: This is simulation 1 out of 2 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
+74: 
+74: Using 2 MPI processes
 74: Using 1 OpenMP thread per MPI process
 74: 
 74: 
@@ -280555,48 +280987,37 @@
 74: 
 74: Writing final coordinates.
 74: 
+74: Writing final coordinates.
+74: 
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 0.2%.
-74:  The balanceable part of the MD step is 1%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 0.0%.
-74: 
-74: 
-74: NOTE: 27 % of the run time was spent in domain decomposition,
-74:       0 % of the run time was spent in pair search,
-74:       you might want to increase nstlist (this has no effect on accuracy)
+74:  Average load imbalance: 0.4%.
+74:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+74:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 74: 
-74: Writing final coordinates.
 74: 
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 0.7%.
-74:  The balanceable part of the MD step is 1%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 0.0%.
+74:  Average load imbalance: 0.3%.
+74:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+74:  Part of the total run time spent waiting due to load imbalance: 0.1%.
 74: 
-74: 
-74: NOTE: 45 % of the run time was spent in domain decomposition,
-74:       0 % of the run time was spent in pair search,
-74:       you might want to increase nstlist (this has no effect on accuracy)
-74: 
-74: NOTE: 9 % of the run time was spent communicating energies,
-74:       you might want to increase some nst* mdp options
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-74: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (651 ms)
+74: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (145 ms)
 74: [ RUN      ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You are generating velocities so I am assuming you are equilibrating a
 74:   system. You are using Parrinello-Rahman pressure coupling, but this can
 74:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -280604,13 +281025,13 @@
 74:   system, you can probably ignore this warning.
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You are generating velocities so I am assuming you are equilibrating a
 74:   system. You are using Parrinello-Rahman pressure coupling, but this can
 74:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -280618,20 +281039,20 @@
 74:   system, you can probably ignore this warning.
 74: 
 74: Generated 330891 of the 330891 non-bonded parameter combinations
-74: Generating 1-4 interactions: fudge = 0.5
 74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generating 1-4 interactions: fudge = 0.5
+74: Generating 1-4 interactions: fudge = 0.5
 74: 
 74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
+74: Velocities were taken from a Maxwell distribution at 298 K
+74: 
 74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Velocities were taken from a Maxwell distribution at 298 K
-74: 
 74: Velocities were taken from a Maxwell distribution at 278 K
 74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
@@ -280643,17 +281064,19 @@
 74: 
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
+74: This run will generate roughly 0 Mb of data
+74: 
 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
 74: 
-74: This run will generate roughly 0 Mb of data
-74: 
 74: There were 2 NOTEs
 74: 
 74: There was 1 WARNING
+74: 
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
@@ -280666,8 +281089,6 @@
 74: 
 74: There was 1 WARNING
 74: 
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-74: 
 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
 74: 
 74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
@@ -280685,14 +281106,14 @@
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 2 MPI processes
+74: Using 1 OpenMP thread per MPI process
+74: 
 74: This is simulation 1 out of 2 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 2 MPI processes
 74: Using 1 OpenMP thread per MPI process
 74: 
-74: Using 1 OpenMP thread per MPI process
-74: 
 74: 
 74: NOTE: The number of threads is not equal to the number of (logical) cpus
 74:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -280715,30 +281136,23 @@
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 0.7%.
-74:  The balanceable part of the MD step is 0%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 0.0%.
+74:  Average load imbalance: 1.1%.
+74:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+74:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 74: 
 74: 
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 7.2%.
-74:  The balanceable part of the MD step is 27%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 2.0%.
-74: 
-74: 
-74: NOTE: 34 % of the run time was spent in domain decomposition,
-74:       0 % of the run time was spent in pair search,
-74:       you might want to increase nstlist (this has no effect on accuracy)
+74:  Average load imbalance: 1.3%.
+74:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+74:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 74: 
-74: NOTE: 21 % of the run time was spent communicating energies,
-74:       you might want to increase some nst* mdp options
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-74: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (1331 ms)
+74: [       OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (145 ms)
 74: [ RUN      ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s
 74: 
 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
@@ -280763,9 +281177,9 @@
 74:   1
 74: 
 74: Generated 330891 of the 330891 non-bonded parameter combinations
-74: Generating 1-4 interactions: fudge = 0.5
 74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generating 1-4 interactions: fudge = 0.5
+74: Generating 1-4 interactions: fudge = 0.5
 74: 
 74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
@@ -280773,12 +281187,12 @@
 74: 
 74: Velocities were taken from a Maxwell distribution at 298 K
 74: 
-74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
 74: Velocities were taken from a Maxwell distribution at 278 K
+74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
@@ -280788,23 +281202,17 @@
 74: 
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
+74: This run will generate roughly 0 Mb of data
+74: 
 74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
 74: 
-74: This run will generate roughly 0 Mb of data
+74: There were 3 NOTEs
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
-74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
-74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
-74: 
-74: This run will generate roughly 0 Mb of data
 74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]:
@@ -280815,11 +281223,25 @@
 74: 
 74: There were 3 NOTEs
 74: 
-74: There were 3 NOTEs
+74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
+74: 
+74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
+74: 
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: 
+74: This run will generate roughly 0 Mb of data
 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
+74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
+74: 
+74: This is simulation 0 out of 2 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
+74: 
+74: Using 2 MPI processes
+74: Using 1 OpenMP thread per MPI process
+74: 
 74: This is simulation 1 out of 2 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
@@ -280831,16 +281253,6 @@
 74:       and the -pin option is set to auto: will not pin threads to cpus.
 74:       This can lead to significant performance degradation.
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
-74: 
-74: This is simulation 0 out of 2 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
-74: 
-74: Using 2 MPI processes
-74: Using 1 OpenMP thread per MPI process
-74: 
 74: 
 74: NOTE: The number of threads is not equal to the number of (logical) cpus
 74:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -280848,48 +281260,47 @@
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
 74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
+74: 
+74: Writing final coordinates.
 74: 
 74: Writing final coordinates.
 74: 
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 1.0%.
+74:  Average load imbalance: 0.6%.
 74:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+74:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 74: 
 74: 
-74: Writing final coordinates.
-74: 
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 0.8%.
-74:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 0.4%.
-74: 
+74:  Average load imbalance: 0.5%.
+74:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+74:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 74: 
-74: NOTE: 59 % of the run time was spent communicating energies,
-74:       you might want to increase some nst* mdp options
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-74: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (545 ms)
+74: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (146 ms)
 74: [ RUN      ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 74:   1
 74: 
 74: 
-74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You are generating velocities so I am assuming you are equilibrating a
 74:   system. You are using Parrinello-Rahman pressure coupling, but this can
 74:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -280897,18 +281308,18 @@
 74:   system, you can probably ignore this warning.
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 74:   1
 74: 
 74: 
-74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You are generating velocities so I am assuming you are equilibrating a
 74:   system. You are using Parrinello-Rahman pressure coupling, but this can
 74:   be unstable for equilibration. If your system crashes, try equilibrating
@@ -280924,10 +281335,16 @@
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
+74: Velocities were taken from a Maxwell distribution at 298 K
+74: 
+74: Generated 330891 of the 330891 1-4 parameter combinations
+74: 
+74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: 
 74: Velocities were taken from a Maxwell distribution at 278 K
-74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
 74: 
@@ -280935,28 +281352,30 @@
 74: 
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
+74: This run will generate roughly 0 Mb of data
 74: 
-74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
-74: This run will generate roughly 0 Mb of data
 74: 
 74: There were 3 NOTEs
 74: 
 74: There was 1 WARNING
 74: 
-74: Generated 330891 of the 330891 1-4 parameter combinations
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
 74: 
-74: Velocities were taken from a Maxwell distribution at 298 K
-74: Number of degrees of freedom in T-Coupling group System is 27.00
+74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
 74: 
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
+74: This run will generate roughly 0 Mb of data
+74: Number of degrees of freedom in T-Coupling group System is 27.00
+74: 
+74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
@@ -280965,16 +281384,17 @@
 74: There were 3 NOTEs
 74: 
 74: There was 1 WARNING
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
-74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
+74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: This is simulation 0 out of 2 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
 74: 
-74: This run will generate roughly 0 Mb of data
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
+74: Using 2 MPI processes
+74: Using 1 OpenMP thread per MPI process
 74: 
 74: This is simulation 1 out of 2 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
@@ -280987,17 +281407,6 @@
 74:       and the -pin option is set to auto: will not pin threads to cpus.
 74:       This can lead to significant performance degradation.
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
-74: 
-74: This is simulation 0 out of 2 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
-74: 
-74: Using 2 MPI processes
-74: Using 1 OpenMP thread per MPI process
-74: 
 74: 
 74: NOTE: The number of threads is not equal to the number of (logical) cpus
 74:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -281005,81 +281414,83 @@
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
 74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
+74: 
+74: Writing final coordinates.
 74: 
 74: Writing final coordinates.
 74: 
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 1.1%.
-74:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+74:  Average load imbalance: 1.0%.
+74:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
 74:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 74: 
 74: 
-74: Writing final coordinates.
-74: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (290 ms)
-74: 
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 1.2%.
-74:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 0.6%.
-74: 
+74:  Average load imbalance: 0.7%.
+74:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+74:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 74: 
-74: NOTE: 23 % of the run time was spent communicating energies,
-74:       you might want to increase some nst* mdp options
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-74: [----------] 8 tests from LF/ReplicaExchangeTest (4103 ms total)
+74: [       OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (145 ms)
+74: [----------] 8 tests from LF/ReplicaExchangeTest (1242 ms total)
 74: 
 74: [----------] 2 tests from VV/ReplicaExchangeTest
 74: [ RUN      ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: Generated 330891 of the 330891 non-bonded parameter combinations
-74: Generating 1-4 interactions: fudge = 0.5
 74: Generated 330891 of the 330891 non-bonded parameter combinations
 74: Generating 1-4 interactions: fudge = 0.5
+74: Generating 1-4 interactions: fudge = 0.5
 74: Generated 330891 of the 330891 non-bonded parameter combinations
+74: Generated 330891 of the 330891 non-bonded parameter combinations
+74: Generating 1-4 interactions: fudge = 0.5
 74: Generating 1-4 interactions: fudge = 0.5
 74: 
 74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
-74: Velocities were taken from a Maxwell distribution at 278 K
+74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Generated 330891 of the 330891 1-4 parameter combinations
+74: Velocities were taken from a Maxwell distribution at 288 K
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
 74: Velocities were taken from a Maxwell distribution at 268 K
-74: Number of degrees of freedom in T-Coupling group System is 27.00
+74: 
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
@@ -281089,15 +281500,22 @@
 74: 
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
-74:   You are using a plain Coulomb cut-off, which might produce artifacts.
-74:   You might want to consider using PME electrostatics.
+74: This run will generate roughly 0 Mb of data
 74: 
+74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
 74: 
+74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
+74: 
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
 74: This run will generate roughly 0 Mb of data
+74: Number of degrees of freedom in T-Coupling group System is 27.00
+74: 
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
+74:   You are using a plain Coulomb cut-off, which might produce artifacts.
+74:   You might want to consider using PME electrostatics.
+74: 
 74: 
-74: There were 2 NOTEs
 74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
@@ -281108,25 +281526,29 @@
 74: 
 74: There were 2 NOTEs
 74: 
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
-74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
+74: There were 2 NOTEs
 74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
-74: This run will generate roughly 0 Mb of data
-74: Generating 1-4 interactions: fudge = 0.5
-74: Generated 330891 of the 330891 non-bonded parameter combinations
+74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
 74: Generated 330891 of the 330891 1-4 parameter combinations
 74: 
+74: Velocities were taken from a Maxwell distribution at 298 K
+74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
-74: Velocities were taken from a Maxwell distribution at 298 K
+74: Velocities were taken from a Maxwell distribution at 278 K
 74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
+74:   You are using a plain Coulomb cut-off, which might produce artifacts.
+74:   You might want to consider using PME electrostatics.
+74: 
+74: 
+74: 
+74: There were 2 NOTEs
+74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
@@ -281135,58 +281557,47 @@
 74: 
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
-74:   You are using a plain Coulomb cut-off, which might produce artifacts.
-74:   You might want to consider using PME electrostatics.
-74: 
-74: 
-74: 
 74: This run will generate roughly 0 Mb of data
 74: 
-74: There were 2 NOTEs
+74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
-74: Generated 330891 of the 330891 1-4 parameter combinations
+74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
 74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
 74: 
-74: Velocities were taken from a Maxwell distribution at 288 K
+74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: 
+74: This run will generate roughly 0 Mb of data
 74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
 74: 
 74: There were 2 NOTEs
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
-74: 
-74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
-74: 
-74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm
+74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: Note that mdrun will redetermine rlist based on the actual pair-list setup
+74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: This run will generate roughly 0 Mb of data
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
+74: This is simulation 2 out of 4 running as a composite GROMACS
+74: multi-simulation job. Setup for this simulation:
 74: This is simulation 3 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
-74: Using 1 OpenMP thread 
-74: 
 74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
+74: Using 1 MPI process
+74: Using 1 OpenMP thread 
 74: 
 74: This is simulation 1 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
@@ -281194,38 +281605,29 @@
 74: Using 1 MPI process
 74: Using 1 OpenMP thread 
 74: 
-74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
-74: 
-74: This is simulation 2 out of 4 running as a composite GROMACS
+74: This is simulation 0 out of 4 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
 74: Using 1 MPI process
 74: Using 1 OpenMP thread 
 74: 
+74: Using 1 OpenMP thread 
+74: 
 74: 
 74: NOTE: The number of threads is not equal to the number of (logical) cpus
 74:       and the -pin option is set to auto: will not pin threads to cpus.
 74:       This can lead to significant performance degradation.
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
-74: This is simulation 0 out of 4 running as a composite GROMACS
-74: multi-simulation job. Setup for this simulation:
-74: 
-74: Using 1 MPI process
-74: Using 1 OpenMP thread 
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: 
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: 
 74: NOTE: The number of threads is not equal to the number of (logical) cpus
 74:       and the -pin option is set to auto: will not pin threads to cpus.
@@ -281233,6 +281635,12 @@
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 74: starting mdrun 'spc2'
 74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
 74: 
 74: Writing final coordinates.
 74: 
@@ -281249,16 +281657,16 @@
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-74: [       OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (469 ms)
+74: [       OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (153 ms)
 74: [ RUN      ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
 74: 
 74: 
-74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]:
+74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You have set rlist larger than the interaction cut-off, but you also have
 74:   verlet-buffer-tolerance > 0. Will set rlist using
 74:   verlet-buffer-tolerance.
@@ -281272,9 +281680,14 @@
 74: 
 74: Excluding 2 bonded neighbours molecule type 'SOL'
 74: 
+74: Velocities were taken from a Maxwell distribution at 298 K
+74: 
+74: Generated 330891 of the 330891 1-4 parameter combinations
+74: 
+74: Excluding 2 bonded neighbours molecule type 'SOL'
+74: 
 74: Velocities were taken from a Maxwell distribution at 278 K
 74: 
-74: Number of degrees of freedom in T-Coupling group System is 27.00
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
@@ -281283,23 +281696,18 @@
 74: 
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]:
+74: This run will generate roughly 0 Mb of data
+74: Number of degrees of freedom in T-Coupling group System is 27.00
+74: 
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
 74: 
-74: This run will generate roughly 0 Mb of data
-74: 
 74: There were 2 NOTEs
-74: 
-74: Generated 330891 of the 330891 1-4 parameter combinations
-74: 
-74: Excluding 2 bonded neighbours molecule type 'SOL'
-74: 
-74: Velocities were taken from a Maxwell distribution at 298 K
-74: 
 74: Number of degrees of freedom in T-Coupling group System is 27.00
+74: 
 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
 74: 
 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm
@@ -281308,16 +281716,19 @@
 74: 
 74: Note that mdrun will redetermine rlist based on the actual pair-list setup
 74: 
-74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]:
+74: This run will generate roughly 0 Mb of data
+74: 
+74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]:
 74:   You are using a plain Coulomb cut-off, which might produce artifacts.
 74:   You might want to consider using PME electrostatics.
 74: 
 74: 
 74: 
-74: This run will generate roughly 0 Mb of data
-74: 
 74: There were 2 NOTEs
 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
+74: 
 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
 74: 
 74: This is simulation 1 out of 2 running as a composite GROMACS
@@ -281326,16 +281737,6 @@
 74: Using 2 MPI processes
 74: Using 1 OpenMP thread per MPI process
 74: 
-74: 
-74: NOTE: The number of threads is not equal to the number of (logical) cpus
-74:       and the -pin option is set to auto: will not pin threads to cpus.
-74:       This can lead to significant performance degradation.
-74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
-74: starting mdrun 'spc2'
-74: 16 steps,      0.0 ps.
-74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825
-74: 
 74: This is simulation 0 out of 2 running as a composite GROMACS
 74: multi-simulation job. Setup for this simulation:
 74: 
@@ -281347,39 +281748,46 @@
 74:       and the -pin option is set to auto: will not pin threads to cpus.
 74:       This can lead to significant performance degradation.
 74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+74: 
+74: NOTE: The number of threads is not equal to the number of (logical) cpus
+74:       and the -pin option is set to auto: will not pin threads to cpus.
+74:       This can lead to significant performance degradation.
+74:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
+74: starting mdrun 'spc2'
+74: 16 steps,      0.0 ps.
 74: starting mdrun 'spc2'
 74: 16 steps,      0.0 ps.
 74: 
 74: Writing final coordinates.
 74: 
+74: Writing final coordinates.
+74: 
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 0.9%.
+74:  Average load imbalance: 0.4%.
 74:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 0.3%.
+74:  Part of the total run time spent waiting due to load imbalance: 0.1%.
 74: 
 74: 
-74: Writing final coordinates.
-74: 
 74: 
 74: Dynamic load balancing report:
 74:  DLB was off during the run due to low measured imbalance.
-74:  Average load imbalance: 1.5%.
+74:  Average load imbalance: 0.6%.
 74:  The balanceable part of the MD step is 38%, load imbalance is computed from this.
-74:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+74:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 74: 
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file
 74: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-74: [       OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (308 ms)
-74: [----------] 2 tests from VV/ReplicaExchangeTest (805 ms total)
+74: [       OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (148 ms)
+74: [----------] 2 tests from VV/ReplicaExchangeTest (302 ms total)
 74: 
 74: [----------] Global test environment tear-down
-74: [==========] 10 tests from 2 test suites ran. (4998 ms total)
+74: [==========] 10 tests from 2 test suites ran. (1566 ms total)
 74: [  PASSED  ] 10 tests.
-74/89 Test #74: MdrunMultiSimReplexEquivalenceTests ..........   Passed    5.39 sec
+74/89 Test #74: MdrunMultiSimReplexEquivalenceTests ..........   Passed    1.76 sec
 test 75
       Start 75: MdrunMpi1RankPmeTests
 
@@ -281389,75 +281797,51 @@
 75: [==========] Running 19 tests from 1 test suite.
 75: [----------] Global test environment set-up.
 75: [----------] 19 tests from ReproducesEnergies/PmeTest
-75: Setting the LD random seed to 1970798335
+75: Setting the LD random seed to -130035841
 75: 
 75: Generated 8 of the 10 non-bonded parameter combinations
 75: 
 75: Excluding 2 bonded neighbours molecule type 'Methanol'
 75: 
 75: Excluding 2 bonded neighbours molecule type 'SOL'
+75: 
+75: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3
+75: 
+75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K
 75: Number of degrees of freedom in T-Coupling group rest is 12.00
 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 75: 
-75: 
 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
 75:   NVE simulation: will use the initial temperature of 1046.791 K for
 75:   determining the Verlet buffer size
 75: 
 75: 
-75: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
-75:   The optimal PME mesh load for parallel simulations is below 0.5
-75:   and for highly parallel simulations between 0.25 and 0.33,
-75:   for higher performance, increase the cut-off and the PME grid spacing.
-75: 
+75: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm
 75: 
+75: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm
 75: 
-75: There were 2 NOTEs
+75: Note that mdrun will redetermine rlist based on the actual pair-list setup
+75: Calculating fourier grid dimensions for X Y Z
+75: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108
 75: 
-75: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
-75:   For a correct single-point energy evaluation with nsteps = 0, use
-75:   continuation = yes to avoid constraining the input coordinates.
+75: Estimate for the relative computational load of the PME mesh part: 1.00
 75: 
-75: Number of degrees of freedom in T-Coupling group rest is 13.00
-75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
+75: This run will generate roughly 0 Mb of data
 75: 
 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
-75:   NVE simulation: will use the initial temperature of 966.268 K for
-75:   determining the Verlet buffer size
-75: 
-75: 
-75: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
 75:   The optimal PME mesh load for parallel simulations is below 0.5
 75:   and for highly parallel simulations between 0.25 and 0.33,
 75:   for higher performance, increase the cut-off and the PME grid spacing.
 75: 
 75: 
 75: 
-75: There were 3 NOTEs
-75: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-75: Can not increase nstlist because an NVE ensemble is used
-75: Using 1 MPI process
-75: 
-75: Non-default thread affinity set, disabling internal thread affinity
-75: 
-75: Using 2 OpenMP threads 
-75: 
-75: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3
-75: 
-75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K
-75: 
-75: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm
-75: 
-75: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm
-75: 
-75: Note that mdrun will redetermine rlist based on the actual pair-list setup
-75: Calculating fourier grid dimensions for X Y Z
-75: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108
+75: There were 2 NOTEs
+75: Setting the LD random seed to -890273891
 75: 
-75: Estimate for the relative computational load of the PME mesh part: 1.00
+75: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
+75:   For a correct single-point energy evaluation with nsteps = 0, use
+75:   continuation = yes to avoid constraining the input coordinates.
 75: 
-75: This run will generate roughly 0 Mb of data
-75: Setting the LD random seed to -1574913
 75: 
 75: Generated 8 of the 10 non-bonded parameter combinations
 75: 
@@ -281466,11 +281850,18 @@
 75: Excluding 2 bonded neighbours molecule type 'SOL'
 75: 
 75: Searching the wall atom type(s)
+75: Number of degrees of freedom in T-Coupling group rest is 13.00
+75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 75: 
 75: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3
 75: 
 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K
 75: 
+75: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
+75:   NVE simulation: will use the initial temperature of 966.268 K for
+75:   determining the Verlet buffer size
+75: 
+75: 
 75: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm
 75: 
 75: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm
@@ -281481,20 +281872,37 @@
 75: 
 75: Estimate for the relative computational load of the PME mesh part: 1.00
 75: 
+75: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
+75:   The optimal PME mesh load for parallel simulations is below 0.5
+75:   and for highly parallel simulations between 0.25 and 0.33,
+75:   for higher performance, increase the cut-off and the PME grid spacing.
+75: 
+75: 
+75: 
+75: There were 3 NOTEs
+75: 
 75: This run will generate roughly 0 Mb of data
 75: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu
+75: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+75: Can not increase nstlist because an NVE ensemble is used
+75: Using 1 MPI process
+75: 
+75: Non-default thread affinity set, disabling internal thread affinity
+75: 
+75: Using 2 OpenMP threads 
+75: 
 75: starting mdrun 'spc-and-methanol'
 75: 20 steps,      0.0 ps.
 75: 
 75: Writing final coordinates.
-75: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (11480 ms)
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.026        0.013      199.3
+75:        Time:        0.024        0.012      199.4
 75:                  (ns/day)    (hour/ns)
-75: Performance:      139.123        0.173
+75: Performance:      148.320        0.162
 75: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
-75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
+75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9736 ms)
+75: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
 75: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 75: Can not increase nstlist because an NVE ensemble is used
 75: Using 1 MPI process
@@ -281507,14 +281915,14 @@
 75: 20 steps,      0.0 ps.
 75: 
 75: Writing final coordinates.
-75: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (16 ms)
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.024        0.012      199.4
+75:        Time:        0.023        0.011      199.5
 75:                  (ns/day)    (hour/ns)
-75: Performance:      149.859        0.160
+75: Performance:      158.061        0.152
 75: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file
-75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
+75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (14 ms)
+75: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 75: Test is being skipped because:
 75:   it targets GPU execution, but no compatible devices were detected
@@ -281549,7 +281957,13 @@
 75: 
 75: starting mdrun 'spc-and-methanol'
 75: 0 steps,      0.0 ps.
-75: [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (60836 ms)
+75: 
+75:                Core t (s)   Wall t (s)        (%)
+75:        Time:        0.004        0.002      193.2
+75:                  (ns/day)    (hour/ns)
+75: Performance:       39.722        0.604
+75: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
+75: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (30054 ms)
 75: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 75: Test is being skipped because:
@@ -281630,17 +282044,7 @@
 75: 
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms)
 75: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu
-75: 
-75: NOTE: 15 % of the run time was spent in domain decomposition,
-75:       1 % of the run time was spent in pair search,
-75:       you might want to increase nstlist (this has no effect on accuracy)
-75: 
-75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.005        0.003      195.5
-75:                  (ns/day)    (hour/ns)
-75: Performance:       33.326        0.720
-75: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
-75: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+75: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 75: Can not increase nstlist because an NVE ensemble is used
 75: Using 1 MPI process
 75: 
@@ -281652,14 +282056,14 @@
 75: 20 steps,      0.0 ps.
 75: 
 75: Writing final coordinates.
-75: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (20 ms)
 75: 
 75:                Core t (s)   Wall t (s)        (%)
-75:        Time:        0.025        0.012      199.3
+75:        Time:        0.023        0.012      199.2
 75:                  (ns/day)    (hour/ns)
-75: Performance:      145.713        0.165
+75: Performance:      154.114        0.156
 75: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file
-75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
+75: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (15 ms)
+75: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped
 75: Test is being skipped because:
 75:   it targets GPU execution, but no compatible devices were detected
@@ -281675,10 +282079,10 @@
 75:     Non-GPU build of GROMACS.
 75: 
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms)
-75: [----------] 19 tests from ReproducesEnergies/PmeTest (72358 ms total)
+75: [----------] 19 tests from ReproducesEnergies/PmeTest (39822 ms total)
 75: 
 75: [----------] Global test environment tear-down
-75: [==========] 19 tests from 1 test suite ran. (72373 ms total)
+75: [==========] 19 tests from 1 test suite ran. (39841 ms total)
 75: [  PASSED  ] 4 tests.
 75: [  SKIPPED ] 15 tests, listed below:
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
@@ -281696,7 +282100,7 @@
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 75: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu
-75/89 Test #75: MdrunMpi1RankPmeTests ........................   Passed   72.69 sec
+75/89 Test #75: MdrunMpi1RankPmeTests ........................   Passed   40.00 sec
 test 76
       Start 76: MdrunMpi2RankPmeTests
 
@@ -281706,7 +282110,7 @@
 76: [==========] Running 19 tests from 1 test suite.
 76: [----------] Global test environment set-up.
 76: [----------] 19 tests from ReproducesEnergies/PmeTest
-76: Setting the LD random seed to -941359713
+76: Setting the LD random seed to -470815235
 76: 
 76: Generated 8 of the 10 non-bonded parameter combinations
 76: 
@@ -281716,24 +282120,15 @@
 76: Number of degrees of freedom in T-Coupling group rest is 12.00
 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 76: 
-76: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3
-76: 
 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
 76:   NVE simulation: will use the initial temperature of 1046.791 K for
 76:   determining the Verlet buffer size
 76: 
 76: 
-76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K
-76: 
-76: 
-76: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
-76:   The optimal PME mesh load for parallel simulations is below 0.5
-76:   and for highly parallel simulations between 0.25 and 0.33,
-76:   for higher performance, increase the cut-off and the PME grid spacing.
-76: 
+76: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3
 76: 
+76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K
 76: 
-76: There were 2 NOTEs
 76: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm
 76: 
 76: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm
@@ -281744,13 +282139,22 @@
 76: 
 76: Estimate for the relative computational load of the PME mesh part: 1.00
 76: 
+76: 
+76: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
+76:   The optimal PME mesh load for parallel simulations is below 0.5
+76:   and for highly parallel simulations between 0.25 and 0.33,
+76:   for higher performance, increase the cut-off and the PME grid spacing.
+76: 
+76: 
+76: 
+76: There were 2 NOTEs
 76: This run will generate roughly 0 Mb of data
+76: Setting the LD random seed to -378536074
 76: 
 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
 76:   For a correct single-point energy evaluation with nsteps = 0, use
 76:   continuation = yes to avoid constraining the input coordinates.
 76: 
-76: Setting the LD random seed to -11
 76: 
 76: Generated 8 of the 10 non-bonded parameter combinations
 76: 
@@ -281762,13 +282166,13 @@
 76: Number of degrees of freedom in T-Coupling group rest is 13.00
 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 76: 
-76: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3
-76: 
 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
 76:   NVE simulation: will use the initial temperature of 966.268 K for
 76:   determining the Verlet buffer size
 76: 
 76: 
+76: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3
+76: 
 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K
 76: 
 76: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm
@@ -281781,6 +282185,7 @@
 76: 
 76: Estimate for the relative computational load of the PME mesh part: 1.00
 76: 
+76: This run will generate roughly 0 Mb of data
 76: 
 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]:
 76:   The optimal PME mesh load for parallel simulations is below 0.5
@@ -281788,7 +282193,6 @@
 76:   for higher performance, increase the cut-off and the PME grid spacing.
 76: 
 76: 
-76: This run will generate roughly 0 Mb of data
 76: 
 76: There were 3 NOTEs
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu
@@ -281804,27 +282208,26 @@
 76: 20 steps,      0.0 ps.
 76: 
 76: Writing final coordinates.
-76: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (25021 ms)
-76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
 76: 
 76: 
 76: Dynamic load balancing report:
-76:  DLB was turned on during the run due to measured imbalance.
-76:  Average load imbalance: 82.2%.
-76:  The balanceable part of the MD step is 4%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 3.2%.
-76:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+76:  DLB was off during the run due to low measured imbalance.
+76:  Average load imbalance: 0.9%.
+76:  The balanceable part of the MD step is 15%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.1%.
 76: 
 76: 
-76: NOTE: 13 % of the run time was spent communicating energies,
+76: NOTE: 8 % of the run time was spent communicating energies,
 76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.976        0.244      399.9
+76:        Time:        0.043        0.011      398.2
 76:                  (ns/day)    (hour/ns)
-76: Performance:        7.433        3.229
+76: Performance:      169.474        0.142
 76: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9724 ms)
+76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto
+76: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 76: Can not increase nstlist because an NVE ensemble is used
 76: Using 2 MPI processes
 76: 
@@ -281839,35 +282242,18 @@
 76: 
 76: 
 76: Dynamic load balancing report:
-76:  DLB was turned on during the run due to measured imbalance.
-76:  Average load imbalance: 72.4%.
-76:  The balanceable part of the MD step is 11%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 7.8%.
-76:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
-76: 
-76: NOTE: 7.8 % of the available CPU time was lost due to load imbalance
-76:       in the domain decomposition.
-76:       You can consider manually changing the decomposition (option -dd);
-76:       e.g. by using fewer domains along the box dimension in which there is
-76:       considerable inhomogeneity in the simulated system.
+76:  DLB was off during the run due to low measured imbalance.
+76:  Average load imbalance: 0.9%.
+76:  The balanceable part of the MD step is 15%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.1%.
 76: 
-76: NOTE: 38 % of the run time was spent communicating energies,
-76:       you might want to increase some nst* mdp options
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.257        0.074      346.1
+76:        Time:        0.039        0.010      398.0
 76:                  (ns/day)    (hour/ns)
-76: Performance:       24.474        0.981
+76: Performance:      185.695        0.129
 76: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-76: Can not increase nstlist because an NVE ensemble is used
-76: Using 2 MPI processes
-76: 
-76: Non-default thread affinity set, disabling internal thread affinity
-76: 
-76: Using 2 OpenMP threads per MPI process
-76: 
-76: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (87 ms)
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (13 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu
@@ -281875,15 +282261,29 @@
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu
+76: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+76: Can not increase nstlist because an NVE ensemble is used
+76: Using 2 MPI processes
+76: 
+76: Non-default thread affinity set, disabling internal thread affinity
+76: 
+76: Using 2 OpenMP threads per MPI process
+76: 
 76: starting mdrun 'spc-and-methanol'
 76: 0 steps,      0.0 ps.
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.006        0.002      379.3
+76:        Time:        0.006        0.002      380.9
 76:                  (ns/day)    (hour/ns)
-76: Performance:       51.399        0.467
+76: Performance:       51.196        0.469
 76: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+76: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (30805 ms)
+76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
+76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms)
+76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu
+76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms)
+76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu
+76: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 76: Can not increase nstlist because an NVE ensemble is used
 76: Using 2 MPI processes
 76: 
@@ -281891,23 +282291,19 @@
 76: 
 76: Using 2 OpenMP threads per MPI process
 76: 
-76: [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (45642 ms)
-76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
-76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms)
-76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu
-76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms)
-76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu
 76: starting mdrun 'spc-and-methanol'
 76: 20 steps,      0.0 ps.
 76: 
 76: Writing final coordinates.
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:       15.759        3.940      400.0
+76:        Time:       10.287        2.572      400.0
 76:                  (ns/day)    (hour/ns)
-76: Performance:        0.461       52.115
+76: Performance:        0.705       34.020
 76: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (5135 ms)
+76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto
+76: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 76: Can not increase nstlist because an NVE ensemble is used
 76: Using 2 MPI processes
 76: 
@@ -281915,27 +282311,17 @@
 76: 
 76: Using 2 OpenMP threads per MPI process
 76: 
-76: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (7864 ms)
-76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto
 76: starting mdrun 'spc-and-methanol'
 76: 20 steps,      0.0 ps.
 76: 
 76: Writing final coordinates.
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.078        0.020      396.9
+76:        Time:        0.045        0.011      397.9
 76:                  (ns/day)    (hour/ns)
-76: Performance:       92.282        0.260
+76: Performance:      161.111        0.149
 76: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-76: Can not increase nstlist because an NVE ensemble is used
-76: Using 2 MPI processes
-76: 
-76: Non-default thread affinity set, disabling internal thread affinity
-76: 
-76: Using 2 OpenMP threads per MPI process
-76: 
-76: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (26 ms)
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (14 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
@@ -281943,16 +282329,24 @@
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_auto
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_auto (0 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu
+76: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+76: Can not increase nstlist because an NVE ensemble is used
+76: Using 2 MPI processes
+76: 
+76: Non-default thread affinity set, disabling internal thread affinity
+76: 
+76: Using 2 OpenMP threads per MPI process
+76: 
 76: starting mdrun 'spc-and-methanol'
 76: 0 steps,      0.0 ps.
-76: [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (25739 ms)
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:       51.477       12.870      400.0
+76:        Time:       39.414        9.854      400.0
 76:                  (ns/day)    (hour/ns)
-76: Performance:        0.007     3574.894
+76: Performance:        0.009     2737.166
 76: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu
+76: 
Reading energy frame      0 time    0.000         
Last energy frame read 0 time    0.000         [       OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (19706 ms)
+76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms)
@@ -281969,29 +282363,29 @@
 76: 20 steps,      0.0 ps.
 76: 
 76: Writing final coordinates.
-76: [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (15 ms)
 76: 
 76: 
 76: Dynamic load balancing report:
 76:  DLB was off during the run due to low measured imbalance.
-76:  Average load imbalance: 0.6%.
-76:  The balanceable part of the MD step is 14%, load imbalance is computed from this.
-76:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+76:  Average load imbalance: 1.0%.
+76:  The balanceable part of the MD step is 15%, load imbalance is computed from this.
+76:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 76: 
 76: 
 76:                Core t (s)   Wall t (s)        (%)
-76:        Time:        0.043        0.011      398.0
+76:        Time:        0.038        0.010      398.1
 76:                  (ns/day)    (hour/ns)
-76: Performance:      168.824        0.142
+76: Performance:      190.197        0.126
 76: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file
-76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
+76: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (13 ms)
+76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu (0 ms)
 76: [ RUN      ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms)
-76: [----------] 19 tests from ReproducesEnergies/PmeTest (104401 ms total)
+76: [----------] 19 tests from ReproducesEnergies/PmeTest (65414 ms total)
 76: 
 76: [----------] Global test environment tear-down
-76: [==========] 19 tests from 1 test suite ran. (104432 ms total)
+76: [==========] 19 tests from 1 test suite ran. (65438 ms total)
 76: [  PASSED  ] 7 tests.
 76: [  SKIPPED ] 12 tests, listed below:
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu
@@ -282006,7 +282400,7 @@
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu
 76: [  SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu
-76/89 Test #76: MdrunMpi2RankPmeTests ........................   Passed  104.74 sec
+76/89 Test #76: MdrunMpi2RankPmeTests ........................   Passed   65.62 sec
 test 77
       Start 77: MdrunCoordinationBasicTests1Rank
 
@@ -282017,19 +282411,6 @@
 77: [----------] Global test environment set-up.
 77: [----------] 1 test from BasicPropagators/PeriodicActionsTest
 77: [ RUN      ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0
-77: Generated 1 of the 1 non-bonded parameter combinations
-77: 
-77: Excluding 1 bonded neighbours molecule type 'Argon'
-77: 
-77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-77: 
-77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-77: 
-77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-77: 
-77: Note that mdrun will redetermine rlist based on the actual pair-list setup
-77: 
-77: This run will generate roughly 0 Mb of data
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -282040,6 +282421,9 @@
 77: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 77:   Setting nstcalcenergy (100) equal to nstenergy (1)
 77: 
+77: Generated 1 of the 1 non-bonded parameter combinations
+77: 
+77: Excluding 1 bonded neighbours molecule type 'Argon'
 77: Number of degrees of freedom in T-Coupling group System is 33.00
 77: 
 77: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282047,6 +282431,16 @@
 77:   determining the Verlet buffer size
 77: 
 77: 
+77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+77: 
+77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+77: 
+77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+77: 
+77: Note that mdrun will redetermine rlist based on the actual pair-list setup
+77: 
+77: This run will generate roughly 0 Mb of data
+77: 
 77: There were 3 NOTEs
 77: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 77: Can not increase nstlist because an NVE ensemble is used
@@ -282062,22 +282456,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.002        0.002       98.1
+77:        Time:        0.003        0.003       98.3
 77:                  (ns/day)    (hour/ns)
-77: Performance:      857.902        0.028
-77: Generated 1 of the 1 non-bonded parameter combinations
-77: 
-77: Excluding 1 bonded neighbours molecule type 'Argon'
-77: 
-77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-77: 
-77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-77: 
-77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-77: 
-77: Note that mdrun will redetermine rlist based on the actual pair-list setup
-77: 
-77: This run will generate roughly 0 Mb of data
+77: Performance:      465.653        0.052
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -282088,6 +282469,9 @@
 77: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 77:   Setting nstcalcenergy (100) equal to nstenergy (1)
 77: 
+77: Generated 1 of the 1 non-bonded parameter combinations
+77: 
+77: Excluding 1 bonded neighbours molecule type 'Argon'
 77: Number of degrees of freedom in T-Coupling group System is 33.00
 77: 
 77: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282095,6 +282479,16 @@
 77:   determining the Verlet buffer size
 77: 
 77: 
+77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+77: 
+77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+77: 
+77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+77: 
+77: Note that mdrun will redetermine rlist based on the actual pair-list setup
+77: 
+77: This run will generate roughly 0 Mb of data
+77: 
 77: There were 3 NOTEs
 77: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 77: Can not increase nstlist because an NVE ensemble is used
@@ -282110,9 +282504,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       96.0
+77:        Time:        0.001        0.001       95.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2292.740        0.010
+77: Performance:     1418.838        0.017
 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -282130,6 +282524,9 @@
 77:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 77:   setting nstcomm equal to nstcalcenergy for less overhead
 77: 
+77: Generated 1 of the 1 non-bonded parameter combinations
+77: 
+77: Excluding 1 bonded neighbours molecule type 'Argon'
 77: Number of degrees of freedom in T-Coupling group System is 33.00
 77: 
 77: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282137,6 +282534,16 @@
 77:   determining the Verlet buffer size
 77: 
 77: 
+77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+77: 
+77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+77: 
+77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+77: 
+77: Note that mdrun will redetermine rlist based on the actual pair-list setup
+77: 
+77: This run will generate roughly 0 Mb of data
+77: 
 77: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 77:   COM removal frequency is set to (1).
 77:   Other settings require a global communication frequency of 4.
@@ -282160,38 +282567,12 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.3
+77:        Time:        0.001        0.001       96.9
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2646.303        0.009
+77: Performance:     1155.834        0.021
 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-77: 
-77: Excluding 1 bonded neighbours molecule type 'Argon'
-77: 
-77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-77: 
-77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-77: 
-77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-77: 
-77: Note that mdrun will redetermine rlist based on the actual pair-list setup
-77: 
-77: This run will generate roughly 0 Mb of data
-77: Generated 1 of the 1 non-bonded parameter combinations
-77: 
-77: Excluding 1 bonded neighbours molecule type 'Argon'
-77: 
-77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-77: 
-77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-77: 
-77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-77: 
-77: Note that mdrun will redetermine rlist based on the actual pair-list setup
-77: 
-77: This run will generate roughly 0 Mb of data
-77: 
+77: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 77:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -282202,6 +282583,9 @@
 77:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 77:   setting nstcomm equal to nstcalcenergy for less overhead
 77: 
+77: Generated 1 of the 1 non-bonded parameter combinations
+77: 
+77: Excluding 1 bonded neighbours molecule type 'Argon'
 77: Number of degrees of freedom in T-Coupling group System is 33.00
 77: 
 77: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282218,6 +282602,16 @@
 77: 
 77: 
 77: There were 4 NOTEs
+77: 
+77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+77: 
+77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+77: 
+77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+77: 
+77: Note that mdrun will redetermine rlist based on the actual pair-list setup
+77: 
+77: This run will generate roughly 0 Mb of data
 77: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 77: Can not increase nstlist because an NVE ensemble is used
 77: Using 1 MPI process
@@ -282232,9 +282626,9 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.3
+77:        Time:        0.001        0.001       95.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2502.272        0.010
+77: Performance:     1631.513        0.015
 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 77: 
@@ -282248,6 +282642,9 @@
 77:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 77:   setting nstcomm equal to nstcalcenergy for less overhead
 77: 
+77: Generated 1 of the 1 non-bonded parameter combinations
+77: 
+77: Excluding 1 bonded neighbours molecule type 'Argon'
 77: Number of degrees of freedom in T-Coupling group System is 33.00
 77: 
 77: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282263,6 +282660,16 @@
 77:   Consider setting nstcomm to a multiple of 100.
 77: 
 77: 
+77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+77: 
+77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+77: 
+77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+77: 
+77: Note that mdrun will redetermine rlist based on the actual pair-list setup
+77: 
+77: This run will generate roughly 0 Mb of data
+77: 
 77: There were 4 NOTEs
 77: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 77: Can not increase nstlist because an NVE ensemble is used
@@ -282278,24 +282685,11 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.4
+77:        Time:        0.001        0.001       95.5
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2499.227        0.010
+77: Performance:     1808.217        0.013
 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-77: Generated 1 of the 1 non-bonded parameter combinations
-77: 
-77: Excluding 1 bonded neighbours molecule type 'Argon'
-77: 
-77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-77: 
-77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-77: 
-77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-77: 
-77: Note that mdrun will redetermine rlist based on the actual pair-list setup
-77: 
-77: This run will generate roughly 0 Mb of data
 77: 
 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 77:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -282307,6 +282701,9 @@
 77:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 77:   setting nstcomm equal to nstcalcenergy for less overhead
 77: 
+77: Generated 1 of the 1 non-bonded parameter combinations
+77: 
+77: Excluding 1 bonded neighbours molecule type 'Argon'
 77: Number of degrees of freedom in T-Coupling group System is 33.00
 77: 
 77: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282314,6 +282711,16 @@
 77:   determining the Verlet buffer size
 77: 
 77: 
+77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+77: 
+77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+77: 
+77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+77: 
+77: Note that mdrun will redetermine rlist based on the actual pair-list setup
+77: 
+77: This run will generate roughly 0 Mb of data
+77: 
 77: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 77:   COM removal frequency is set to (1).
 77:   Other settings require a global communication frequency of 100.
@@ -282337,31 +282744,18 @@
 77: Writing final coordinates.
 77: 
 77:                Core t (s)   Wall t (s)        (%)
-77:        Time:        0.001        0.001       95.4
+77:        Time:        0.001        0.001       95.8
 77:                  (ns/day)    (hour/ns)
-77: Performance:     2488.123        0.010
+77: Performance:     1715.087        0.014
 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-77: Generated 1 of the 1 non-bonded parameter combinations
-77: 
-77: Excluding 1 bonded neighbours molecule type 'Argon'
-77: 
-77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-77: 
-77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-77: 
-77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-77: 
-77: Note that mdrun will redetermine rlist based on the actual pair-list setup
-77: 
-77: This run will generate roughly 0 Mb of data
-77: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (55 ms)
-77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (55 ms total)
+77: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (46 ms)
+77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (46 ms total)
 77: 
 77: [----------] Global test environment tear-down
-77: [==========] 1 test from 1 test suite ran. (59 ms total)
+77: [==========] 1 test from 1 test suite ran. (54 ms total)
 77: [  PASSED  ] 1 test.
-77/89 Test #77: MdrunCoordinationBasicTests1Rank .............   Passed    0.41 sec
+77/89 Test #77: MdrunCoordinationBasicTests1Rank .............   Passed    0.24 sec
 test 78
       Start 78: MdrunCoordinationBasicTests2Ranks
 
@@ -282371,6 +282765,7 @@
 78: [==========] Running 1 test from 1 test suite.
 78: [----------] Global test environment set-up.
 78: [----------] 1 test from BasicPropagators/PeriodicActionsTest
+78: [ RUN      ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -282381,7 +282776,9 @@
 78: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   Setting nstcalcenergy (100) equal to nstenergy (1)
 78: 
-78: [ RUN      ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0
+78: Generated 1 of the 1 non-bonded parameter combinations
+78: 
+78: Excluding 1 bonded neighbours molecule type 'Argon'
 78: Number of degrees of freedom in T-Coupling group System is 33.00
 78: 
 78: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282389,6 +282786,16 @@
 78:   determining the Verlet buffer size
 78: 
 78: 
+78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+78: 
+78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+78: 
+78: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+78: 
+78: Note that mdrun will redetermine rlist based on the actual pair-list setup
+78: 
+78: This run will generate roughly 0 Mb of data
+78: 
 78: There were 3 NOTEs
 78: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 78: Can not increase nstlist because an NVE ensemble is used
@@ -282400,40 +282807,24 @@
 78: 
 78: starting mdrun 'Argon'
 78: 16 steps,      0.0 ps.
-78: Generated 1 of the 1 non-bonded parameter combinations
-78: 
-78: Excluding 1 bonded neighbours molecule type 'Argon'
-78: 
-78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-78: 
-78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-78: 
-78: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-78: 
-78: Note that mdrun will redetermine rlist based on the actual pair-list setup
-78: 
-78: This run will generate roughly 0 Mb of data
-78: Generated 1 of the 1 non-bonded parameter combinations
-78: 
-78: Excluding 1 bonded neighbours molecule type 'Argon'
 78: 
 78: Writing final coordinates.
 78: 
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.4%.
-78:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+78:  Average load imbalance: 1.3%.
+78:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 78: 
 78: 
-78: NOTE: 37 % of the run time was spent communicating energies,
+78: NOTE: 33 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.004        0.002      195.1
+78:        Time:        0.007        0.004      195.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:      747.418        0.032
+78: Performance:      387.800        0.062
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -282444,6 +282835,15 @@
 78: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   Setting nstcalcenergy (100) equal to nstenergy (1)
 78: 
+78: Generated 1 of the 1 non-bonded parameter combinations
+78: 
+78: Excluding 1 bonded neighbours molecule type 'Argon'
+78: Number of degrees of freedom in T-Coupling group System is 33.00
+78: 
+78: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+78:   NVE simulation: will use the initial temperature of 68.810 K for
+78:   determining the Verlet buffer size
+78: 
 78: 
 78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 78: 
@@ -282454,12 +282854,6 @@
 78: Note that mdrun will redetermine rlist based on the actual pair-list setup
 78: 
 78: This run will generate roughly 0 Mb of data
-78: Number of degrees of freedom in T-Coupling group System is 33.00
-78: 
-78: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-78:   NVE simulation: will use the initial temperature of 68.810 K for
-78:   determining the Verlet buffer size
-78: 
 78: 
 78: There were 3 NOTEs
 78: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -282478,25 +282872,23 @@
 78: 
 78: Dynamic load balancing report:
 78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 2.9%.
-78:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 1.6%.
+78:  Average load imbalance: 2.2%.
+78:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 78: 
 78: 
-78: NOTE: 29 % of the run time was spent communicating energies,
+78: NOTE: 36 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      191.2
+78:        Time:        0.004        0.002      180.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1638.238        0.015
+78: Performance:      694.464        0.035
+78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
+78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      6 time    0.006         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      9 time    0.009         
Reading energy frame      7 time    0.007         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame     11 time    0.011         
Reading energy frame      9 time    0.009         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     12 time    0.012         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     13 time    0.013         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 78:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -282511,6 +282903,9 @@
 78:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 78:   setting nstcomm equal to nstcalcenergy for less overhead
 78: 
+78: Generated 1 of the 1 non-bonded parameter combinations
+78: 
+78: Excluding 1 bonded neighbours molecule type 'Argon'
 78: Number of degrees of freedom in T-Coupling group System is 33.00
 78: 
 78: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282518,6 +282913,16 @@
 78:   determining the Verlet buffer size
 78: 
 78: 
+78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+78: 
+78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+78: 
+78: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+78: 
+78: Note that mdrun will redetermine rlist based on the actual pair-list setup
+78: 
+78: This run will generate roughly 0 Mb of data
+78: 
 78: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   COM removal frequency is set to (1).
 78:   Other settings require a global communication frequency of 4.
@@ -282542,36 +282947,35 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 4.1%.
-78:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 2.1%.
-78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+78:  DLB was off during the run due to low measured imbalance.
+78:  Average load imbalance: 5.1%.
+78:  The balanceable part of the MD step is 34%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.8%.
 78: 
 78: 
-78: NOTE: 32 % of the run time was spent communicating energies,
+78: NOTE: 45 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.9
+78:        Time:        0.003        0.002      193.3
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1701.351        0.014
+78: Performance:      845.249        0.028
+78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         Generated 1 of the 1 non-bonded parameter combinations
-78: 
-78: Excluding 1 bonded neighbours molecule type 'Argon'
-78: 
-78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-78: 
-78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+78: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     10 time    0.010         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Last energy frame read 4 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+78:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+78:   your simulation.
 78: 
-78: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 78: 
-78: Note that mdrun will redetermine rlist based on the actual pair-list setup
+78: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+78:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+78:   setting nstcomm equal to nstcalcenergy for less overhead
 78: 
-78: This run will generate roughly 0 Mb of data
-78: 
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
+78: Generated 1 of the 1 non-bonded parameter combinations
 78: 
 78: Excluding 1 bonded neighbours molecule type 'Argon'
 78: 
@@ -282581,26 +282985,15 @@
 78: 
 78: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 78: 
-78: Note that mdrun will redetermine rlist based on the actual pair-list setup
-78: 
-78: This run will generate roughly 0 Mb of data
-78: 
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
-78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-78:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-78:   your simulation.
-78: 
-78: 
-78: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-78:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-78:   setting nstcomm equal to nstcalcenergy for less overhead
-78: 
 78: Number of degrees of freedom in T-Coupling group System is 33.00
 78: 
 78: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   NVE simulation: will use the initial temperature of 68.810 K for
 78:   determining the Verlet buffer size
 78: 
+78: Note that mdrun will redetermine rlist based on the actual pair-list setup
+78: 
+78: This run will generate roughly 0 Mb of data
 78: 
 78: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   COM removal frequency is set to (1).
@@ -282621,25 +283014,33 @@
 78: 
 78: starting mdrun 'Argon'
 78: 16 steps,      0.0 ps.
-78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 78: 
 78: Writing final coordinates.
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was off during the run due to low measured imbalance.
-78:  Average load imbalance: 3.0%.
-78:  The balanceable part of the MD step is 3%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+78:  DLB was turned on during the run due to measured imbalance.
+78:  Average load imbalance: 5.3%.
+78:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 2.7%.
+78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+78: 
 78: 
+78: NOTE: 16 % of the run time was spent in domain decomposition,
+78:       2 % of the run time was spent in pair search,
+78:       you might want to increase nstlist (this has no effect on accuracy)
+78: 
+78: NOTE: 38 % of the run time was spent communicating energies,
+78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.018        0.009      198.9
+78:        Time:        0.003        0.002      193.1
 78:                  (ns/day)    (hour/ns)
-78: Performance:      160.664        0.149
+78: Performance:      847.924        0.028
+78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -282651,6 +283052,9 @@
 78:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 78:   setting nstcomm equal to nstcalcenergy for less overhead
 78: 
+78: Generated 1 of the 1 non-bonded parameter combinations
+78: 
+78: Excluding 1 bonded neighbours molecule type 'Argon'
 78: Number of degrees of freedom in T-Coupling group System is 33.00
 78: 
 78: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282658,6 +283062,16 @@
 78:   determining the Verlet buffer size
 78: 
 78: 
+78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+78: 
+78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+78: 
+78: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+78: 
+78: Note that mdrun will redetermine rlist based on the actual pair-list setup
+78: 
+78: This run will generate roughly 0 Mb of data
+78: 
 78: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   COM removal frequency is set to (1).
 78:   Other settings require a global communication frequency of 100.
@@ -282668,19 +283082,6 @@
 78: 
 78: There were 4 NOTEs
 78: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-78: Generated 1 of the 1 non-bonded parameter combinations
-78: 
-78: Excluding 1 bonded neighbours molecule type 'Argon'
-78: 
-78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-78: 
-78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-78: 
-78: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-78: 
-78: Note that mdrun will redetermine rlist based on the actual pair-list setup
-78: 
-78: This run will generate roughly 0 Mb of data
 78: Can not increase nstlist because an NVE ensemble is used
 78: Using 2 MPI processes
 78: 
@@ -282695,25 +283096,22 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 5.3%.
-78:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 2.6%.
-78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+78:  DLB was off during the run due to low measured imbalance.
+78:  Average load imbalance: 3.3%.
+78:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.6%.
 78: 
 78: 
 78: NOTE: 33 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.3
+78:        Time:        0.002        0.001      191.0
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1671.349        0.014
+78: Performance:     1209.857        0.020
 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 78: 
 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282726,6 +283124,9 @@
 78:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 78:   setting nstcomm equal to nstcalcenergy for less overhead
 78: 
+78: Generated 1 of the 1 non-bonded parameter combinations
+78: 
+78: Excluding 1 bonded neighbours molecule type 'Argon'
 78: Number of degrees of freedom in T-Coupling group System is 33.00
 78: 
 78: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282733,6 +283134,16 @@
 78:   determining the Verlet buffer size
 78: 
 78: 
+78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+78: 
+78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+78: 
+78: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+78: 
+78: Note that mdrun will redetermine rlist based on the actual pair-list setup
+78: 
+78: This run will generate roughly 0 Mb of data
+78: 
 78: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 78:   COM removal frequency is set to (1).
 78:   Other settings require a global communication frequency of 100.
@@ -282757,42 +283168,30 @@
 78: 
 78: 
 78: Dynamic load balancing report:
-78:  DLB was turned on during the run due to measured imbalance.
-78:  Average load imbalance: 4.4%.
-78:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-78:  Part of the total run time spent waiting due to load imbalance: 2.2%.
-78:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
+78:  DLB was off during the run due to low measured imbalance.
+78:  Average load imbalance: 2.1%.
+78:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+78:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 78: 
 78: 
-78: NOTE: 33 % of the run time was spent communicating energies,
+78: NOTE: 34 % of the run time was spent communicating energies,
 78:       you might want to increase some nst* mdp options
 78: 
 78:                Core t (s)   Wall t (s)        (%)
-78:        Time:        0.002        0.001      190.3
+78:        Time:        0.002        0.001      190.7
 78:                  (ns/day)    (hour/ns)
-78: Performance:     1665.025        0.014
+78: Performance:     1304.796        0.018
+78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-78: Generated 1 of the 1 non-bonded parameter combinations
-78: 
-78: Excluding 1 bonded neighbours molecule type 'Argon'
-78: 
-78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-78: 
-78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-78: 
-78: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-78: 
-78: Note that mdrun will redetermine rlist based on the actual pair-list setup
-78: 
-78: This run will generate roughly 0 Mb of data
-78: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (70 ms)
-78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (70 ms total)
+78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+78: [       OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (53 ms)
+78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (53 ms total)
 78: 
 78: [----------] Global test environment tear-down
-78: [==========] 1 test from 1 test suite ran. (75 ms total)
+78: [==========] 1 test from 1 test suite ran. (65 ms total)
 78: [  PASSED  ] 1 test.
-78/89 Test #78: MdrunCoordinationBasicTests2Ranks ............   Passed    0.30 sec
+78/89 Test #78: MdrunCoordinationBasicTests2Ranks ............   Passed    0.25 sec
 test 79
       Start 79: MdrunCoordinationCouplingTests1Rank
 
@@ -282813,6 +283212,9 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (1)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282820,6 +283222,16 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
+79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
@@ -282835,22 +283247,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.002       98.1
+79:        Time:        0.003        0.003       98.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:      973.853        0.025
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
+79: Performance:      518.962        0.046
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -282861,6 +283260,9 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (1)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282868,6 +283270,16 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
+79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
@@ -282883,25 +283295,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.1
+79:        Time:        0.001        0.001       95.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2396.186        0.010
+79: Performance:     1334.039        0.018
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
+79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -282911,6 +283310,9 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (4)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282918,6 +283320,16 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
+79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 4.
@@ -282941,22 +283353,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.000        0.001       95.3
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2838.983        0.008
+79: Performance:     1786.197        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -282970,6 +283369,9 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -282977,6 +283379,16 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
+79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 100.
@@ -282996,26 +283408,13 @@
 79: 
 79: starting mdrun 'Argon'
 79: 16 steps,      0.0 ps.
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
 79: 
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.4
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1760.673        0.014
+79: Performance:     1821.045        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 79: 
@@ -283029,6 +283428,9 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -283036,6 +283438,15 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 100.
@@ -283045,6 +283456,7 @@
 79: 
 79: 
 79: There were 4 NOTEs
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -283055,26 +283467,13 @@
 79: 
 79: starting mdrun 'Argon'
 79: 16 steps,      0.0 ps.
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
 79: 
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.5
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1803.981        0.013
+79: Performance:     1847.809        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 79: 
@@ -283091,12 +283490,6 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: 
-79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-79:   NVE simulation: will use the initial temperature of 68.810 K for
-79:   determining the Verlet buffer size
-79: 
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
@@ -283107,7 +283500,12 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (27 ms)
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+79:   NVE simulation: will use the initial temperature of 68.810 K for
+79:   determining the Verlet buffer size
+79: 
 79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 79:   COM removal frequency is set to (5).
@@ -283132,11 +283530,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2656.573        0.009
+79: Performance:     1966.356        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (45 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -283191,9 +283590,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.4
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1965.729        0.012
+79: Performance:     1467.856        0.016
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -283247,9 +283646,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2387.827        0.010
+79: Performance:     1639.328        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -283271,13 +283670,17 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 79:   NVE simulation: will use the initial temperature of 68.810 K for
 79:   determining the Verlet buffer size
 79: 
+79: 
+79: There were 3 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -283287,10 +283690,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -283305,9 +283704,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.6
+79:        Time:        0.001        0.001       94.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2716.311        0.009
+79: Performance:     2317.755        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -283337,6 +283736,10 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: There were 3 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -283346,10 +283749,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -283364,9 +283763,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.5
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2482.109        0.010
+79: Performance:     2052.847        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 79: 
@@ -283389,13 +283788,17 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 79:   NVE simulation: will use the initial temperature of 68.810 K for
 79:   determining the Verlet buffer size
 79: 
+79: 
+79: There were 3 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -283405,10 +283808,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -283423,9 +283822,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2556.263        0.009
+79: Performance:     1603.904        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 79: 
@@ -283448,12 +283847,6 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: 
-79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
-79:   NVE simulation: will use the initial temperature of 68.810 K for
-79:   determining the Verlet buffer size
-79: 
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
@@ -283464,6 +283857,12 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
+79:   NVE simulation: will use the initial temperature of 68.810 K for
+79:   determining the Verlet buffer size
+79: 
 79: 
 79: There were 3 NOTEs
 79: 
@@ -283482,12 +283881,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.8
+79:        Time:        0.001        0.001       94.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2392.464        0.010
+79: Performance:     2277.484        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (33 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (31 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -283509,6 +283908,8 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -283518,8 +283919,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -283536,8 +283935,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1955.123        0.012
-79: Generated 1 of the 1 non-bonded parameter combinations
+79: Performance:     1842.283        0.013
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -283548,6 +283946,7 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (1)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -283557,6 +283956,8 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -283566,9 +283967,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -283583,9 +283981,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2337.099        0.010
+79: Performance:     2201.785        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -283598,6 +283996,7 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (4)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -283607,6 +284006,8 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -283616,8 +284017,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -283632,9 +284031,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2715.114        0.009
+79: Performance:     2566.914        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -283658,6 +284057,8 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -283667,8 +284068,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -283683,12 +284082,11 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.001        0.001       94.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2533.139        0.009
+79: Performance:     2480.110        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -283700,15 +284098,10 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: 
-79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
-79:   NVE simulation: will use the initial temperature of 68.810 K for
-79:   determining the Verlet buffer size
-79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -283718,6 +284111,12 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
+79:   NVE simulation: will use the initial temperature of 68.810 K for
+79:   determining the Verlet buffer size
+79: 
 79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -283734,9 +284133,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2264.092        0.011
+79: Performance:     2014.583        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 79: 
@@ -283760,6 +284159,8 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -283769,8 +284170,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -283785,12 +284184,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.8
+79:        Time:        0.001        0.001       94.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2505.325        0.010
+79: Performance:     2518.640        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (33 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (26 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -283812,6 +284211,8 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -283821,8 +284222,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -283839,7 +284238,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1930.615        0.012
+79: Performance:     1936.685        0.012
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -283854,12 +284253,6 @@
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: 
-79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
-79:   NVE simulation: will use the initial temperature of 68.810 K for
-79:   determining the Verlet buffer size
-79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -283869,7 +284262,12 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
+79:   NVE simulation: will use the initial temperature of 68.810 K for
+79:   determining the Verlet buffer size
+79: 
 79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -283886,9 +284284,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2305.611        0.010
+79: Performance:     2351.372        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -283901,6 +284299,7 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (4)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -283918,9 +284317,9 @@
 79: 
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: There were 3 NOTEs
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -283935,9 +284334,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.000        0.001       92.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2742.918        0.009
+79: Performance:     2763.837        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -283954,12 +284353,6 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: 
-79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
-79:   NVE simulation: will use the initial temperature of 68.810 K for
-79:   determining the Verlet buffer size
-79: 
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
@@ -283970,7 +284363,12 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
+79:   NVE simulation: will use the initial temperature of 68.810 K for
+79:   determining the Verlet buffer size
+79: 
 79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -283987,9 +284385,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       94.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2335.327        0.010
+79: Performance:     2602.701        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 79: 
@@ -284003,15 +284401,10 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: 
-79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
-79:   NVE simulation: will use the initial temperature of 68.810 K for
-79:   determining the Verlet buffer size
-79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -284021,7 +284414,12 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
+79:   NVE simulation: will use the initial temperature of 68.810 K for
+79:   determining the Verlet buffer size
+79: 
 79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -284038,9 +284436,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.8
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2509.407        0.010
+79: Performance:     2496.189        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 79: 
@@ -284054,14 +284452,9 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: 
-79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
-79:   NVE simulation: will use the initial temperature of 68.810 K for
-79:   determining the Verlet buffer size
-79: 
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
@@ -284072,6 +284465,12 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
+79:   NVE simulation: will use the initial temperature of 68.810 K for
+79:   determining the Verlet buffer size
+79: 
 79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -284088,14 +284487,13 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2496.189        0.010
+79: Performance:     1944.632        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (32 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (23 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -284106,10 +284504,10 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (1)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -284119,6 +284517,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -284138,7 +284537,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2052.847        0.012
+79: Performance:     2084.098        0.012
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -284152,7 +284551,6 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -284163,6 +284561,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -284182,7 +284581,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2425.431        0.010
+79: Performance:     2597.215        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -284200,16 +284599,6 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 2.
@@ -284219,6 +284608,16 @@
 79: 
 79: 
 79: There were 3 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -284234,9 +284633,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.000        0.000       94.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2475.128        0.010
+79: Performance:     3072.615        0.008
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -284291,7 +284690,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       94.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2602.701        0.009
+79: Performance:     2752.723        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 79: 
@@ -284310,16 +284709,6 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 2.
@@ -284329,6 +284718,16 @@
 79: 
 79: 
 79: There were 3 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -284346,7 +284745,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       94.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2621.529        0.009
+79: Performance:     2702.015        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 79: 
@@ -284363,17 +284762,7 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 79:   COM removal frequency is set to (5).
@@ -284384,6 +284773,16 @@
 79: 
 79: 
 79: There were 3 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -284401,10 +284800,10 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2627.119        0.009
+79: Performance:     2777.545        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (33 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (22 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -284436,7 +284835,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: There were 2 NOTEs
 79: 
@@ -284456,9 +284854,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1986.647        0.012
+79: Performance:     2085.509        0.012
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -284475,9 +284873,9 @@
 79:   and should not be used for new production simulations (in our opinion).
 79:   We recommend using the C-rescale barostat instead.
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -284488,6 +284886,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
 79: 
@@ -284507,9 +284906,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2273.282        0.011
+79: Performance:     2494.167        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -284533,6 +284932,10 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -284542,11 +284945,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: There were 2 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -284562,9 +284960,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.8
+79:        Time:        0.000        0.001       94.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2683.185        0.009
+79: Performance:     2833.760        0.008
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -284584,10 +284982,15 @@
 79:   and should not be used for new production simulations (in our opinion).
 79:   We recommend using the C-rescale barostat instead.
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -284597,10 +285000,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -284616,9 +285015,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.001        0.001       94.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2439.839        0.010
+79: Performance:     2624.880        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 79: 
@@ -284643,6 +285042,10 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -284652,10 +285055,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -284673,7 +285072,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       94.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2496.189        0.010
+79: Performance:     2627.119        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 79: 
@@ -284696,8 +285095,12 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 2 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -284707,10 +285110,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -284728,12 +285127,11 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       94.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2205.726        0.011
+79: Performance:     2710.336        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (34 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (23 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -284744,10 +285142,13 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (1)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -284757,8 +285158,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -284776,8 +285175,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1931.221        0.012
-79: Generated 1 of the 1 non-bonded parameter combinations
+79: Performance:     2074.274        0.012
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -284788,22 +285186,12 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (1)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
+79: There were 2 NOTEs
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -284814,8 +285202,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -284831,9 +285217,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2216.041        0.011
+79: Performance:     2419.715        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -284846,9 +285232,22 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (4)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -284864,9 +285263,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.0
+79:        Time:        0.000        0.001       94.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2526.905        0.009
+79: Performance:     2876.094        0.008
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -284880,10 +285279,12 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 2 NOTEs
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -284894,8 +285295,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -284913,7 +285312,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       94.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2519.670        0.010
+79: Performance:     2620.414        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 79: 
@@ -284927,6 +285326,19 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
@@ -284945,24 +285357,11 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.6
+79:        Time:        0.001        0.001       94.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2547.806        0.009
+79: Performance:     2621.529        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -284974,9 +285373,22 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -284988,28 +285400,17 @@
 79: 
 79: starting mdrun 'Argon'
 79: 16 steps,      0.0 ps.
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
 79: 
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       94.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2280.012        0.011
+79: Performance:     2680.850        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (23 ms)
+79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -285020,12 +285421,6 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (1)
 79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: 
-79: There were 2 NOTEs
-79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (31 ms)
-79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -285038,7 +285433,11 @@
 79: 
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 2 NOTEs
 79: This run will generate roughly 0 Mb of data
+79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
 79: Using 1 MPI process
@@ -285053,9 +285452,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1990.499        0.012
+79: Performance:     2043.993        0.012
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -285071,6 +285470,16 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
+79: 
 79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -285089,20 +285498,10 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2324.752        0.010
+79: Performance:     2373.110        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -285112,6 +285511,19 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (4)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
@@ -285130,25 +285542,23 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2645.167        0.009
+79: Performance:     2785.079        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+79:   your simulation.
 79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
-79: This run will generate roughly 0 Mb of data
-79: 
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         Generated 1 of the 1 non-bonded parameter combinations
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
@@ -285159,24 +285569,12 @@
 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 79: 
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
-79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-79:   your simulation.
-79: 
-79: 
-79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-79:   setting nstcomm equal to nstcalcenergy for less overhead
-79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
 79: Using 1 MPI process
@@ -285193,7 +285591,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2538.358        0.009
+79: Performance:     2567.984        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 79: 
@@ -285207,10 +285605,11 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -285239,7 +285638,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2571.199        0.009
+79: Performance:     2610.421        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 79: 
@@ -285258,6 +285657,8 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -285267,8 +285668,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -285284,12 +285683,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2311.667        0.010
+79: Performance:     2576.576        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (31 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (23 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -285311,6 +285710,8 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -285320,8 +285721,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -285337,10 +285736,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2052.163        0.012
-79: Generated 1 of the 1 non-bonded parameter combinations
+79: Performance:     2161.612        0.011
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -285356,10 +285754,13 @@
 79:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 79:   1
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -285369,8 +285770,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -285386,9 +285785,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2321.249        0.010
+79: Performance:     2607.107        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -285411,16 +285810,6 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 2.
@@ -285430,6 +285819,16 @@
 79: 
 79: 
 79: There were 4 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -285445,9 +285844,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.000        0.001       94.9
+79:        Time:        0.000        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2841.602        0.008
+79: Performance:     2922.483        0.008
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -285471,16 +285870,6 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 2.
@@ -285490,6 +285879,16 @@
 79: 
 79: 
 79: There were 4 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -285505,12 +285904,11 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2621.529        0.009
+79: Performance:     2673.869        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -285527,20 +285925,11 @@
 79:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 79:   1
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 2.
@@ -285550,6 +285939,16 @@
 79: 
 79: 
 79: There were 4 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -285565,9 +285964,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2613.744        0.009
+79: Performance:     2597.215        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 79: 
@@ -285591,16 +285990,6 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 2.
@@ -285610,6 +285999,16 @@
 79: 
 79: 
 79: There were 4 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -285625,12 +286024,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.1
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2680.850        0.009
+79: Performance:     2644.032        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (34 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (23 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -285658,6 +286057,8 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -285667,9 +286068,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: There were 3 NOTEs
 79: 
 79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -285687,9 +286085,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1974.549        0.012
+79: Performance:     2030.519        0.012
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -285711,10 +286109,15 @@
 79:   and should not be used for new production simulations (in our opinion).
 79:   We recommend using the C-rescale barostat instead.
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 3 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -285724,10 +286127,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -285743,9 +286142,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.001        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2359.477        0.010
+79: Performance:     2447.594        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -285772,8 +286171,12 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 3 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -285783,10 +286186,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -285802,9 +286201,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.000        0.001       94.7
+79:        Time:        0.000        0.001       94.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2781.306        0.009
+79: Performance:     2842.914        0.008
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -285832,7 +286231,6 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -285843,6 +286241,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 3 NOTEs
 79: 
@@ -285862,9 +286261,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       94.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2614.853        0.009
+79: Performance:     2562.643        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 79: 
@@ -285892,8 +286291,12 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 3 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -285903,10 +286306,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -285922,9 +286321,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.0
+79:        Time:        0.001        0.001       94.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2447.594        0.010
+79: Performance:     2513.502        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 79: 
@@ -285954,6 +286353,10 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 3 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -285963,10 +286366,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -285982,12 +286381,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.9
+79:        Time:        0.001        0.001       94.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2575.499        0.009
+79: Performance:     2504.306        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (34 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (23 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -286007,7 +286406,6 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -286018,7 +286416,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -286036,9 +286434,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.3
+79:        Time:        0.001        0.001       96.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1819.969        0.013
+79: Performance:     2023.848        0.012
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -286054,10 +286452,13 @@
 79:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 79:   1
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -286067,8 +286468,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -286084,13 +286483,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2403.665        0.010
+79: Performance:     2453.442        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-79: 
+79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -286105,10 +286503,13 @@
 79:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 79:   1
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -286118,8 +286519,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -286135,9 +286534,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.4
+79:        Time:        0.001        0.001       94.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2761.360        0.009
+79: Performance:     2776.293        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -286159,8 +286558,10 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -286170,9 +286571,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -286190,7 +286588,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       94.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2547.806        0.009
+79: Performance:     2610.421        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 79: 
@@ -286209,10 +286607,10 @@
 79:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 79:   1
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -286222,6 +286620,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -286239,9 +286638,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       94.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2567.984        0.009
+79: Performance:     2622.645        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 79: 
@@ -286291,14 +286690,13 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.7
+79:        Time:        0.001        0.001       94.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2573.347        0.009
+79: Performance:     2755.185        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (34 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (23 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -286314,10 +286712,13 @@
 79:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 79:   1
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -286327,8 +286728,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -286344,9 +286743,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.2
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1966.356        0.012
+79: Performance:     2106.186        0.011
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -286367,6 +286766,8 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -286376,9 +286777,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -286394,9 +286792,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2194.725        0.011
+79: Performance:     2370.371        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -286414,10 +286812,13 @@
 79:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 79:   1
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -286427,8 +286828,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -286444,13 +286843,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.000        0.001       94.5
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2776.293        0.009
+79: Performance:     2035.214        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-79: 
+79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -286466,9 +286864,9 @@
 79:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 79:   1
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -286479,6 +286877,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -286492,14 +286891,13 @@
 79: 
 79: starting mdrun 'Argon'
 79: 16 steps,      0.0 ps.
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       95.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1404.284        0.017
+79: Performance:     2509.407        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 79: 
@@ -286518,6 +286916,7 @@
 79:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 79:   1
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -286548,9 +286947,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.8
+79:        Time:        0.001        0.001       94.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2552.027        0.009
+79: Performance:     2526.905        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 79: 
@@ -286574,6 +286973,8 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -286583,8 +286984,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -286600,12 +286999,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.8
+79:        Time:        0.001        0.001       92.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2545.700        0.009
+79: Performance:     2589.573        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (33 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (23 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -286620,8 +287019,10 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -286631,8 +287032,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -286648,9 +287047,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.6
+79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2010.638        0.012
+79: Performance:     2069.397        0.012
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -286664,7 +287063,6 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -286673,9 +287071,9 @@
 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 79: 
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -286695,7 +287093,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2400.855        0.010
+79: Performance:     2503.289        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -286708,20 +287106,10 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (4)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 79:   COM removal frequency is set to (5).
@@ -286732,6 +287120,16 @@
 79: 
 79: 
 79: There were 3 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -286747,9 +287145,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.000        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2554.143        0.009
+79: Performance:     2929.431        0.008
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -286763,19 +287161,10 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 79:   COM removal frequency is set to (5).
@@ -286786,6 +287175,16 @@
 79: 
 79: 
 79: There were 3 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -286801,9 +287200,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2574.423        0.009
+79: Performance:     2647.440        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 79: 
@@ -286820,7 +287219,6 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -286831,6 +287229,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 79:   COM removal frequency is set to (5).
@@ -286856,9 +287255,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.3
+79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1141.273        0.021
+79: Performance:     2716.311        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 79: 
@@ -286877,16 +287276,6 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 100.
@@ -286896,6 +287285,16 @@
 79: 
 79: 
 79: There were 3 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -286911,14 +287310,13 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2516.582        0.010
+79: Performance:     2694.923        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (33 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (23 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -286935,10 +287333,15 @@
 79:   and should not be used for new production simulations (in our opinion).
 79:   We recommend using the C-rescale barostat instead.
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 2 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -286948,11 +287351,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: There were 2 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -286968,9 +287366,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       94.8
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1802.925        0.013
+79: Performance:     2039.932        0.012
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -286987,10 +287385,15 @@
 79:   and should not be used for new production simulations (in our opinion).
 79:   We recommend using the C-rescale barostat instead.
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287000,10 +287403,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -287019,13 +287418,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.8
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2271.605        0.011
+79: Performance:     2435.017        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-79: 
+79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -287041,9 +287439,9 @@
 79:   and should not be used for new production simulations (in our opinion).
 79:   We recommend using the C-rescale barostat instead.
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -287054,6 +287452,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
 79: 
@@ -287073,9 +287472,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.000        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2618.187        0.009
+79: Performance:     2805.371        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -287099,7 +287498,6 @@
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287109,6 +287507,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
 79: 
@@ -287130,7 +287529,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2450.515        0.010
+79: Performance:     2572.273        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 79: 
@@ -287155,6 +287554,10 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287164,10 +287567,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -287183,9 +287582,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.2
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2515.555        0.010
+79: Performance:     2615.963        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 79: 
@@ -287210,6 +287609,10 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287219,11 +287622,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (34 ms)
-79: 
-79: There were 2 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -287239,11 +287637,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2451.490        0.010
+79: Performance:     2640.632        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (23 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
@@ -287260,6 +287659,8 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287269,9 +287670,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -287289,7 +287687,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1903.768        0.013
+79: Performance:     2040.607        0.012
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -287300,10 +287698,13 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (1)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287313,8 +287714,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -287330,9 +287729,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.9
+79:        Time:        0.001        0.001       96.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2121.417        0.011
+79: Performance:     2364.911        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -287350,6 +287749,8 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287359,8 +287760,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -287376,13 +287775,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.3
+79:        Time:        0.000        0.001       95.2
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2710.336        0.009
+79: Performance:     2818.204        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-79: 
+79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -287393,10 +287791,13 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287406,8 +287807,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -287419,14 +287818,13 @@
 79: 
 79: starting mdrun 'Argon'
 79: 16 steps,      0.0 ps.
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.5
+79:        Time:        0.001        0.001       95.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1109.817        0.022
+79: Performance:     2614.853        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 79: 
@@ -287440,10 +287838,13 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287453,8 +287854,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -287470,12 +287869,11 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2446.622        0.010
+79: Performance:     2634.984        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -287487,10 +287885,13 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287500,8 +287901,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -287517,12 +287916,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.5
+79:        Time:        0.001        0.001       95.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2435.017        0.010
+79: Performance:     2673.869        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (34 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (23 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
@@ -287537,7 +287936,6 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -287547,9 +287945,10 @@
 79: 
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
-79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -287565,9 +287964,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.5
+79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1933.645        0.012
+79: Performance:     2042.637        0.012
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -287582,7 +287981,6 @@
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287592,6 +287990,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -287611,11 +288010,10 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2298.729        0.010
+79: Performance:     2399.920        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
-79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-79: 
+79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -287625,10 +288023,13 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (4)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287638,8 +288039,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -287655,9 +288054,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.4
+79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2653.141        0.009
+79: Performance:     2750.265        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -287676,6 +288075,8 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287685,9 +288086,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -287703,9 +288101,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.6
+79:        Time:        0.001        0.001       95.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2473.141        0.010
+79: Performance:     2502.272        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 79: 
@@ -287719,9 +288117,9 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -287732,6 +288130,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -287749,9 +288148,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       95.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2209.682        0.011
+79: Performance:     2575.499        0.009
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 79: 
@@ -287770,6 +288169,8 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287779,8 +288180,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -287796,14 +288195,13 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       95.7
+79:        Time:        0.001        0.001       95.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2427.342        0.010
+79: Performance:     2480.110        0.010
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (33 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (23 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -287814,6 +288212,7 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (1)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -287823,6 +288222,8 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287832,8 +288233,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -287846,12 +288245,11 @@
 79: 16 steps,      0.0 ps.
 79: 
 79: Writing final coordinates.
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.9
+79:        Time:        0.001        0.001       97.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1537.074        0.016
+79: Performance:     1691.541        0.014
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -287862,6 +288260,7 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (1)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -287871,6 +288270,8 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -287880,8 +288281,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -287896,9 +288295,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.7
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1812.472        0.013
+79: Performance:     1981.535        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -287921,16 +288320,6 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 4.
@@ -287940,6 +288329,16 @@
 79: 
 79: 
 79: There were 4 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -287954,9 +288353,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.2
+79:        Time:        0.001        0.001       97.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     2089.754        0.011
+79: Performance:     2241.031        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -287973,23 +288372,12 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 79:   NVE simulation: will use the initial temperature of 68.810 K for
 79:   determining the Verlet buffer size
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 79:   COM removal frequency is set to (5).
@@ -288000,6 +288388,16 @@
 79: 
 79: 
 79: There were 4 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -288014,9 +288412,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.5
+79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1981.535        0.012
+79: Performance:     2041.284        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 79: 
@@ -288030,6 +288428,7 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -288039,16 +288438,6 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 100.
@@ -288058,6 +288447,16 @@
 79: 
 79: 
 79: There were 4 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -288072,9 +288471,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.6
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1990.499        0.012
+79: Performance:     2000.193        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 79: 
@@ -288098,16 +288497,6 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 100.
@@ -288117,6 +288506,16 @@
 79: 
 79: 
 79: There were 4 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -288133,10 +288532,10 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1825.361        0.013
+79: Performance:     2025.179        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (34 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -288164,6 +288563,10 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: There were 3 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -288173,10 +288576,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -288191,9 +288590,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.9
+79:        Time:        0.001        0.001       98.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1483.408        0.016
+79: Performance:     1635.845        0.015
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -288214,12 +288613,6 @@
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: 
-79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
-79:   NVE simulation: will use the initial temperature of 68.810 K for
-79:   determining the Verlet buffer size
-79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -288229,6 +288622,12 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
+79:   NVE simulation: will use the initial temperature of 68.810 K for
+79:   determining the Verlet buffer size
+79: 
 79: 
 79: There were 3 NOTEs
 79: 
@@ -288247,9 +288646,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.6
+79:        Time:        0.001        0.001       97.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1727.592        0.014
+79: Performance:     1880.523        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -288268,6 +288667,9 @@
 79:   and should not be used for new production simulations (in our opinion).
 79:   We recommend using the C-rescale barostat instead.
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -288278,9 +288680,6 @@
 79: There were 3 NOTEs
 79: 
 79: There was 1 WARNING
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
@@ -288291,7 +288690,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -288306,9 +288704,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1912.634        0.013
+79: Performance:     2068.702        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -288328,6 +288726,19 @@
 79:   and should not be used for new production simulations (in our opinion).
 79:   We recommend using the C-rescale barostat instead.
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Excluding 1 bonded neighbours molecule type 'Argon'
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -288354,23 +288765,10 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1837.886        0.013
+79: Performance:     1883.398        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 79: 
-79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -288387,6 +288785,7 @@
 79:   and should not be used for new production simulations (in our opinion).
 79:   We recommend using the C-rescale barostat instead.
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -288396,6 +288795,10 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: There were 3 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -288405,10 +288808,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -288423,9 +288822,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.7
+79:        Time:        0.001        0.001       97.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1858.960        0.013
+79: Performance:     1892.656        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 79: 
@@ -288455,6 +288854,10 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: There were 3 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -288464,11 +288867,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (34 ms)
-79: 
-79: There were 3 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -288485,9 +288883,10 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1803.452        0.013
+79: Performance:     1887.437        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
@@ -288509,6 +288908,8 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -288518,8 +288919,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -288534,9 +288933,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       98.0
+79:        Time:        0.001        0.001       97.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1494.564        0.016
+79: Performance:     1587.373        0.015
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -288550,13 +288949,15 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 79:   NVE simulation: will use the initial temperature of 68.810 K for
 79:   determining the Verlet buffer size
 79: 
+79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -288566,8 +288967,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -288584,7 +288983,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1734.890        0.014
+79: Performance:     1816.748        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -288600,12 +288999,6 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: 
-79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
-79:   NVE simulation: will use the initial temperature of 68.810 K for
-79:   determining the Verlet buffer size
-79: 
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
@@ -288614,6 +289007,12 @@
 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 79: 
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
+79:   NVE simulation: will use the initial temperature of 68.810 K for
+79:   determining the Verlet buffer size
+79: 
 79: 
 79: This run will generate roughly 0 Mb of data
 79: 
@@ -288632,13 +289031,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       97.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1908.486        0.013
+79: Performance:     1949.555        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-79: 
+79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -288649,6 +289047,7 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -288658,6 +289057,8 @@
 79:   determining the Verlet buffer size
 79: 
 79: 
+79: There were 3 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -288667,8 +289068,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Can not increase nstlist because an NVE ensemble is used
 79: Using 1 MPI process
@@ -288683,9 +289082,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.3
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1848.918        0.013
+79: Performance:     1839.532        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 79: 
@@ -288718,7 +289117,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -288735,9 +289133,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       97.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1851.140        0.013
+79: Performance:     1611.034        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 79: 
@@ -288751,14 +289149,9 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: 
-79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
-79:   NVE simulation: will use the initial temperature of 68.810 K for
-79:   determining the Verlet buffer size
-79: 
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 79: 
@@ -288767,6 +289160,12 @@
 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 79: 
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
+79:   NVE simulation: will use the initial temperature of 68.810 K for
+79:   determining the Verlet buffer size
+79: 
 79: 
 79: This run will generate roughly 0 Mb of data
 79: 
@@ -288785,12 +289184,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       97.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1821.045        0.013
+79: Performance:     1737.336        0.014
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (34 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
@@ -288807,6 +289206,8 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -288816,8 +289217,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -288833,9 +289232,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       97.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1605.157        0.015
+79: Performance:     1327.428        0.018
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -288851,6 +289250,8 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -288860,8 +289261,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -288877,13 +289276,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.6
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1862.895        0.013
+79: Performance:     1873.660        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         Generated 1 of the 1 non-bonded parameter combinations
-79: 
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -288893,20 +289291,10 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (4)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 79:   COM removal frequency is set to (5).
@@ -288917,6 +289305,16 @@
 79: 
 79: 
 79: There were 3 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -288934,7 +289332,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1925.186        0.012
+79: Performance:     2155.561        0.011
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -288948,21 +289346,11 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 2.
@@ -288972,6 +289360,16 @@
 79: 
 79: 
 79: There were 3 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -288987,9 +289385,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       96.6
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1968.870        0.012
+79: Performance:     1942.180        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 79: 
@@ -289003,20 +289401,11 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 2.
@@ -289026,7 +289415,16 @@
 79: 
 79: 
 79: There were 3 NOTEs
-79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -289042,9 +289440,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       96.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1966.356        0.012
+79: Performance:     1952.026        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 79: 
@@ -289058,10 +289456,12 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupli
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -289071,8 +289471,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
+79: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 2.
 79:   Note that this will require additional global communication steps,
@@ -289096,14 +289495,13 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       97.0
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1910.262        0.013
+79: Performance:     1972.021        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (27 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -289120,10 +289518,15 @@
 79:   and should not be used for new production simulations (in our opinion).
 79:   We recommend using the C-rescale barostat instead.
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -289133,10 +289536,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -289152,10 +289551,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.1
+79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1508.471        0.016
-79: Generated 1 of the 1 non-bonded parameter combinations
+79: Performance:     1611.455        0.015
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -289172,10 +289570,15 @@
 79:   and should not be used for new production simulations (in our opinion).
 79:   We recommend using the C-rescale barostat instead.
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -289185,10 +289588,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -289204,9 +289603,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1731.963        0.014
+79: Performance:     1817.821        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -289228,8 +289627,12 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 2 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -289239,10 +289642,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -289258,9 +289657,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.2
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1485.913        0.016
+79: Performance:     1950.172        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -289283,7 +289682,6 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -289294,6 +289692,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
 79: 
@@ -289313,9 +289712,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.9
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1823.740        0.013
+79: Performance:     1869.679        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 79: 
@@ -289338,7 +289737,6 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -289349,7 +289747,7 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
 79: 
@@ -289369,9 +289767,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       96.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1855.042        0.013
+79: Performance:     1854.483        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 79: 
@@ -289391,10 +289789,15 @@
 79:   and should not be used for new production simulations (in our opinion).
 79:   We recommend using the C-rescale barostat instead.
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 2 NOTEs
+79: 
+79: There was 1 WARNING
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -289404,10 +289807,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
-79: 
-79: There was 1 WARNING
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -289423,12 +289822,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1822.661        0.013
+79: Performance:     1868.545        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (28 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (24 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
@@ -289443,8 +289842,10 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -289454,8 +289855,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -289471,9 +289870,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.2
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1515.148        0.016
+79: Performance:     1558.855        0.015
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -289487,7 +289886,6 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -289496,6 +289894,7 @@
 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 79: 
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: This run will generate roughly 0 Mb of data
 79: 
@@ -289511,14 +289910,13 @@
 79: 
 79: starting mdrun 'Argon'
 79: 16 steps,      0.0 ps.
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.3
+79:        Time:        0.001        0.001       96.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1282.388        0.019
+79: Performance:     1761.176        0.014
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -289531,10 +289929,13 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (4)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -289544,8 +289945,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -289561,9 +289960,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       96.1
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1952.026        0.012
+79: Performance:     1992.430        0.012
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -289582,6 +289981,8 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -289591,8 +289992,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -289608,9 +290007,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.7
+79:        Time:        0.001        0.001       96.8
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1822.122        0.013
+79: Performance:     1866.847        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 79: 
@@ -289627,8 +290026,10 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -289638,8 +290039,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -289655,12 +290054,11 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.5
+79:        Time:        0.001        0.001       96.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1788.271        0.013
+79: Performance:     1901.418        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -289672,10 +290070,13 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -289685,9 +290086,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (28 ms)
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -289703,11 +290101,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       96.8
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1828.069        0.013
+79: Performance:     1854.483        0.013
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (25 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
@@ -289724,6 +290123,8 @@
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -289733,8 +290134,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -289750,9 +290149,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.5
+79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1311.881        0.018
+79: Performance:     1333.751        0.018
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -289766,7 +290165,6 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
@@ -289776,10 +290174,10 @@
 79: 
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
-79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: There were 2 NOTEs
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -289797,7 +290195,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1403.644        0.017
+79: Performance:     1433.029        0.017
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -289810,20 +290208,11 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (4)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 2.
@@ -289833,7 +290222,16 @@
 79: 
 79: 
 79: There were 3 NOTEs
-79: Generated 1 of the 1 non-bonded parameter combinations
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -289849,9 +290247,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.0
+79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1653.851        0.015
+79: Performance:     1415.252        0.017
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -289865,6 +290263,7 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -289903,12 +290302,11 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1521.134        0.016
+79: Performance:     1558.855        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -289920,10 +290318,11 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -289933,7 +290332,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 79:   COM removal frequency is set to (5).
@@ -289961,7 +290359,7 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1538.226        0.016
+79: Performance:     1584.107        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 79: 
@@ -289975,19 +290373,10 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
 79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 79:   COM removal frequency is set to (5).
@@ -289998,6 +290387,16 @@
 79: 
 79: 
 79: There were 3 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -290013,12 +290412,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.1
+79:        Time:        0.001        0.001       96.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1545.558        0.016
+79: Performance:     1584.515        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (28 ms)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (26 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
@@ -290034,13 +290433,13 @@
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
-79: 
 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 79:   for current Trotter decomposition methods with vv, nsttcouple and
 79:   nstpcouple must be equal.  Both have been reset to
 79:   min(nsttcouple,nstpcouple) = 2
 79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -290050,7 +290449,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -290068,9 +290466,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.7
+79:        Time:        0.001        0.001       97.4
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1003.354        0.024
+79: Performance:     1077.027        0.022
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -290081,16 +290479,10 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (1)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
-79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
-79:   for current Trotter decomposition methods with vv, nsttcouple and
-79:   nstpcouple must be equal.  Both have been reset to
-79:   min(nsttcouple,nstpcouple) = 2
-79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -290101,6 +290493,13 @@
 79: 
 79: This run will generate roughly 0 Mb of data
 79: 
+79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
+79:   for current Trotter decomposition methods with vv, nsttcouple and
+79:   nstpcouple must be equal.  Both have been reset to
+79:   min(nsttcouple,nstpcouple) = 2
+79: 
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
 79: There were 3 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -290117,13 +290516,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1141.908        0.021
+79: Performance:     1182.002        0.020
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
-79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-79: 
+79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -290133,16 +290531,10 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (4)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
-79: 
-79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
-79:   for current Trotter decomposition methods with vv, nsttcouple and
-79:   nstpcouple must be equal.  Both have been reset to
-79:   min(nsttcouple,nstpcouple) = 2
-79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -290153,6 +290545,13 @@
 79: 
 79: This run will generate roughly 0 Mb of data
 79: 
+79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
+79:   for current Trotter decomposition methods with vv, nsttcouple and
+79:   nstpcouple must be equal.  Both have been reset to
+79:   min(nsttcouple,nstpcouple) = 2
+79: 
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 2.
@@ -290177,9 +290576,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.3
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1238.559        0.019
+79: Performance:     1279.724        0.019
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -290204,16 +290603,6 @@
 79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
-79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-79: 
-79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-79: 
-79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-79: 
-79: Note that mdrun will redetermine rlist based on the actual pair-list setup
-79: 
-79: This run will generate roughly 0 Mb of data
-79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 2.
@@ -290223,6 +290612,16 @@
 79: 
 79: 
 79: There were 4 NOTEs
+79: 
+79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+79: 
+79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: 
+79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: 
+79: Note that mdrun will redetermine rlist based on the actual pair-list setup
+79: 
+79: This run will generate roughly 0 Mb of data
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -290234,14 +290633,13 @@
 79: 
 79: starting mdrun 'Argon'
 79: 16 steps,      0.0 ps.
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.002       97.7
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:      968.190        0.025
+79: Performance:     1195.303        0.020
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 79: 
@@ -290255,16 +290653,10 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
-79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
-79:   for current Trotter decomposition methods with vv, nsttcouple and
-79:   nstpcouple must be equal.  Both have been reset to
-79:   min(nsttcouple,nstpcouple) = 2
-79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
-79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -290275,6 +290667,13 @@
 79: 
 79: This run will generate roughly 0 Mb of data
 79: 
+79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
+79:   for current Trotter decomposition methods with vv, nsttcouple and
+79:   nstpcouple must be equal.  Both have been reset to
+79:   min(nsttcouple,nstpcouple) = 2
+79: 
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 79:   COM removal frequency is set to (5).
 79:   Other settings require a global communication frequency of 2.
@@ -290299,12 +290698,11 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       97.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1183.137        0.020
+79: Performance:     1202.536        0.020
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -290316,6 +290714,7 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
@@ -290335,7 +290734,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (31 ms)
 79: 
 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 79:   COM removal frequency is set to (5).
@@ -290363,9 +290761,10 @@
 79:                Core t (s)   Wall t (s)        (%)
 79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1185.642        0.020
+79: Performance:     1217.749        0.020
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (28 ms)
 79: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
@@ -290380,8 +290779,10 @@
 79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: 
 79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -290391,9 +290792,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -290409,9 +290807,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.5
+79:        Time:        0.001        0.001       97.7
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1212.477        0.020
+79: Performance:     1351.897        0.018
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -290422,15 +290820,16 @@
 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 79:   Setting nstcalcenergy (100) equal to nstenergy (1)
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
 79: 
 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
@@ -290452,9 +290851,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.2
+79:        Time:        0.001        0.001       97.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1351.600        0.018
+79: Performance:     1506.626        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -290498,13 +290897,12 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.2
+79:        Time:        0.001        0.001       97.3
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1569.178        0.015
+79: Performance:     1644.579        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-79: 
+79: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 79:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -290515,13 +290913,14 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 79: 
@@ -290545,12 +290944,11 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.4
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1481.624        0.016
+79: Performance:     1550.225        0.015
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 79:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -290562,10 +290960,13 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: 
+79: There were 2 NOTEs
+79: 
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -290575,9 +290976,6 @@
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: Generated 1 of the 1 non-bonded parameter combinations
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -290593,9 +290991,9 @@
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.3
+79:        Time:        0.001        0.001       97.5
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1489.505        0.016
+79: Performance:     1546.334        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 79: 
@@ -290609,21 +291007,22 @@
 79:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 79:   setting nstcomm equal to nstcalcenergy for less overhead
 79: 
+79: Generated 1 of the 1 non-bonded parameter combinations
 79: 
 79: Excluding 1 bonded neighbours molecule type 'Argon'
 79: 
-79: Number of degrees of freedom in T-Coupling group System is 33.00
 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 79: 
 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
 79: 
 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 79: 
+79: Number of degrees of freedom in T-Coupling group System is 33.00
+79: 
+79: There were 2 NOTEs
 79: Note that mdrun will redetermine rlist based on the actual pair-list setup
 79: 
 79: This run will generate roughly 0 Mb of data
-79: 
-79: There were 2 NOTEs
 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 79: 
@@ -290635,22 +291034,22 @@
 79: 
 79: starting mdrun 'Argon'
 79: 16 steps,      0.0 ps.
-79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (29 ms)
 79: 
 79: Writing final coordinates.
 79: 
 79:                Core t (s)   Wall t (s)        (%)
-79:        Time:        0.001        0.001       97.2
+79:        Time:        0.001        0.001       95.9
 79:                  (ns/day)    (hour/ns)
-79: Performance:     1334.039        0.018
+79: Performance:     1545.170        0.016
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (818 ms total)
+79: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (26 ms)
+79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (639 ms total)
 79: 
 79: [----------] Global test environment tear-down
-79: [==========] 25 tests from 1 test suite ran. (822 ms total)
+79: [==========] 25 tests from 1 test suite ran. (648 ms total)
 79: [  PASSED  ] 25 tests.
-79/89 Test #79: MdrunCoordinationCouplingTests1Rank ..........   Passed    1.12 sec
+79/89 Test #79: MdrunCoordinationCouplingTests1Rank ..........   Passed    0.83 sec
 test 80
       Start 80: MdrunCoordinationCouplingTests2Ranks
 
@@ -290661,7 +291060,6 @@
 80: [----------] Global test environment set-up.
 80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -290672,6 +291070,7 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -290708,19 +291107,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.8%.
-80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+80:  Average load imbalance: 2.9%.
+80:  The balanceable part of the MD step is 35%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 80: 
 80: 
-80: NOTE: 39 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      194.9
+80:        Time:        0.009        0.004      196.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      774.576        0.031
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:      336.856        0.071
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -290731,15 +291129,16 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -290767,23 +291166,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.0%.
-80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.0%.
-80: 
+80:  Average load imbalance: 3.2%.
+80:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.8%.
 80: 
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
 80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.7
+80:        Time:        0.003        0.002      191.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1640.637        0.015
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: Performance:      944.080        0.025
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
+80: 
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+80: 
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame      0 time    0.000         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame      0 time    0.000         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame      1 time    0.001         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -290812,9 +291211,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   COM removal frequency is set to (5).
 80:   Other settings require a global communication frequency of 4.
@@ -290839,22 +291236,25 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.8%.
-80:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 5.0%.
+80:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.5%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.3
+80:        Time:        0.002        0.001      190.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1967.298        0.012
+80: Performance:     1164.353        0.021
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+80: 
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      0 time    0.000         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      1 time    0.004         
Reading energy frame      6 time    0.006         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Last energy frame read 4 time    0.016         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -290909,24 +291309,28 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 4.7%.
-80:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 2.0%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 6.8%.
+80:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.0%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent in domain decomposition,
+80:       3 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
+80: 
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.1
+80:        Time:        0.002        0.001      189.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1764.455        0.014
+80: Performance:     1290.312        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -290938,6 +291342,7 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -290956,8 +291361,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   COM removal frequency is set to (5).
@@ -290983,22 +291386,28 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 4.6%.
-80:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.9%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 6.0%.
+80:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.6%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent in domain decomposition,
+80:       3 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
+80: 
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.5
+80:        Time:        0.002        0.001      189.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1888.015        0.013
+80: Performance:     1442.255        0.017
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291010,24 +291419,15 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
 80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 80:   COM removal frequency is set to (5).
@@ -291038,6 +291438,16 @@
 80: 
 80: 
 80: There were 4 NOTEs
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -291053,26 +291463,31 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 4.1%.
-80:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.7%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 34.9%.
+80:  The balanceable part of the MD step is 33%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 11.5%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
+80: NOTE: 11.5 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 20 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.2
+80:        Time:        0.003        0.001      193.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1889.173        0.013
+80: Performance:      999.934        0.024
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (118 ms)
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (51 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291089,6 +291504,7 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -291098,6 +291514,10 @@
 80:   determining the Verlet buffer size
 80: 
 80: 
+80: There were 3 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -291107,10 +291527,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -291127,18 +291543,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.3%.
-80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+80:  Average load imbalance: 2.0%.
+80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 80: 
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 12 % of the run time was spent in domain decomposition,
+80:       3 % of the run time was spent in pair search,
+80:       you might want to increase nstlist (this has no effect on accuracy)
+80: 
+80: NOTE: 26 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.6
+80:        Time:        0.003        0.001      192.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1376.054        0.017
+80: Performance:     1046.741        0.023
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291158,13 +291578,17 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
+80: 
+80: There were 3 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -291174,12 +291598,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-80: There were 3 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -291196,21 +291614,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.0%.
-80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+80:  Average load imbalance: 3.3%.
+80:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.8%.
 80: 
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.8
+80:        Time:        0.002        0.001      191.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1598.286        0.015
+80: Performance:     1352.194        0.018
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     14 time    0.014         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -291236,6 +291656,10 @@
 80:   determining the Verlet buffer size
 80: 
 80: 
+80: There were 3 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -291245,10 +291669,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -291259,35 +291679,31 @@
 80: 
 80: starting mdrun 'Argon'
 80: 16 steps,      0.0 ps.
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: 
 80: Writing final coordinates.
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.9%.
-80:  The balanceable part of the MD step is 2%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.0%.
-80: 
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 4.3%.
+80:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.2%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
-80: NOTE: 1 % of the run time was spent in domain decomposition,
-80:       16 % of the run time was spent in pair search,
-80:       you might want to increase nstlist (this has no effect on accuracy)
 80: 
-80: NOTE: 33 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.026        0.013      199.3
+80:        Time:        0.002        0.001      190.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      112.371        0.214
+80: Performance:     1484.123        0.016
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
-80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations
-80: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
 80:   your simulation.
@@ -291303,14 +291719,9 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
@@ -291321,6 +291732,12 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
+80: 
 80: 
 80: There were 3 NOTEs
 80: 
@@ -291337,27 +291754,26 @@
 80: 16 steps,      0.0 ps.
 80: 
 80: Writing final coordinates.
-80: Generated 1 of the 1 non-bonded parameter combinations
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 80: 
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
 80:  Average load imbalance: 2.7%.
-80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+80:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
 80:  Part of the total run time spent waiting due to load imbalance: 1.3%.
 80: 
 80: 
-80: NOTE: 88 % of the run time was spent communicating energies,
+80: NOTE: 36 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.013        0.017       80.6
+80:        Time:        0.002        0.001      190.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:       88.684        0.271
+80: Performance:     1550.030        0.015
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291375,15 +291791,20 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
+80: 
+80: There were 3 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -291393,13 +291814,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
 80: 
@@ -291415,20 +291830,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.6%.
-80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+80:  Average load imbalance: 3.0%.
+80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.5%.
 80: 
 80: 
 80: NOTE: 35 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.6
+80:        Time:        0.002        0.001      189.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1728.319        0.014
+80: Performance:     1551.396        0.015
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291449,12 +291866,6 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
@@ -291465,6 +291876,12 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
+80: 
 80: 
 80: There were 3 NOTEs
 80: 
@@ -291485,23 +291902,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.0%.
-80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+80:  Average load imbalance: 5.4%.
+80:  The balanceable part of the MD step is 24%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.3%.
 80: 
 80: 
-80: NOTE: 35 % of the run time was spent communicating energies,
+80: NOTE: 43 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.4
+80:        Time:        0.003        0.001      193.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1720.836        0.014
+80: Performance:     1070.477        0.022
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (138 ms)
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (35 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -291523,6 +291940,8 @@
 80:   determining the Verlet buffer size
 80: 
 80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -291532,8 +291951,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -291550,19 +291967,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.5%.
-80:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+80:  Average load imbalance: 1.7%.
+80:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 80: 
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.7
+80:        Time:        0.002        0.001      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1355.317        0.018
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:     1312.161        0.018
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291573,15 +291989,18 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
+80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -291591,8 +292010,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -291609,23 +292026,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.9%.
+80:  Average load imbalance: 3.5%.
 80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.6%.
+80:  Part of the total run time spent waiting due to load imbalance: 1.9%.
 80: 
 80: 
 80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.6
+80:        Time:        0.002        0.001      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1650.085        0.015
+80: Performance:     1475.415        0.016
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
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Reading energy frame     12 time    0.012         
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Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
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Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
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Reading energy frame      9 time    0.009         
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Reading energy frame     11 time    0.011         
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Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     13 time    0.013         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Last energy frame read 16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -291638,13 +292055,15 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
+80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -291654,8 +292073,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -291664,35 +292081,32 @@
 80: 
 80: Using 1 OpenMP thread per MPI process
 80: 
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         starting mdrun 'Argon'
+80: starting mdrun 'Argon'
 80: 16 steps,      0.0 ps.
 80: 
 80: Writing final coordinates.
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.6%.
-80:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.1%.
-80: 
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 5.8%.
+80:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.9%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
-80: NOTE: 12 % of the run time was spent in domain decomposition,
-80:       4 % of the run time was spent in pair search,
-80:       you might want to increase nstlist (this has no effect on accuracy)
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 35 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.3
+80:        Time:        0.002        0.001      191.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1627.419        0.015
+80: Performance:     1367.350        0.018
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      8 time    0.008         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -291706,12 +292120,6 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
@@ -291722,6 +292130,12 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
+80: 
 80: 
 80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -291739,24 +292153,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 3.3%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 7.9%.
 80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.6%.
+80:  Part of the total run time spent waiting due to load imbalance: 3.8%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 35 % of the run time was spent communicating energies,
+80: NOTE: 34 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.4
+80:        Time:        0.002        0.001      190.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1729.775        0.014
+80: Performance:     1609.561        0.015
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291768,15 +292182,18 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
+80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -291786,10 +292203,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-80: 
-80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -291806,20 +292219,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 3.0%.
-80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.4%.
+80:  Average load imbalance: 3.4%.
+80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.7%.
 80: 
 80: 
 80: NOTE: 35 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.7
+80:        Time:        0.002        0.001      190.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1685.064        0.014
+80: Performance:     1631.729        0.015
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291834,13 +292249,15 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
+80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -291850,8 +292267,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -291862,33 +292277,30 @@
 80: 
 80: starting mdrun 'Argon'
 80: 16 steps,      0.0 ps.
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (57 ms)
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 80: 
 80: Writing final coordinates.
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.6%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 5.1%.
 80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.2%.
-80: 
+80:  Part of the total run time spent waiting due to load imbalance: 2.4%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
-80: NOTE: 23 % of the run time was spent in domain decomposition,
-80:       3 % of the run time was spent in pair search,
-80:       you might want to increase nstlist (this has no effect on accuracy)
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 35 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.8
+80:        Time:        0.002        0.001      190.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1399.499        0.017
+80: Performance:     1632.810        0.015
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (29 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -291903,12 +292315,6 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
@@ -291919,6 +292325,12 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
+80: 
 80: 
 80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -291937,19 +292349,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.6%.
-80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+80:  Average load imbalance: 3.2%.
+80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.6%.
 80: 
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.1
+80:        Time:        0.002        0.001      193.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1356.810        0.018
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:     1191.604        0.020
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -291960,6 +292371,7 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -291969,6 +292381,8 @@
 80:   determining the Verlet buffer size
 80: 
 80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -291978,11 +292392,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
 80: 
@@ -291997,23 +292407,25 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.1%.
-80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 4.0%.
+80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.1%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.0
+80:        Time:        0.002        0.001      191.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1604.530        0.015
+80: Performance:     1531.534        0.016
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame     10 time    0.010         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Last energy frame read 16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -292023,15 +292435,18 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (4)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
+80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -292041,8 +292456,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -292058,24 +292471,25 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.4%.
-80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 5.6%.
+80:  The balanceable part of the MD step is 50%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.8%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 32 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.2
+80:        Time:        0.002        0.001      190.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1846.701        0.013
+80: Performance:     1711.752        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
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Reading energy frame      3 time    0.012         
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Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
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Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -292096,6 +292510,8 @@
 80:   determining the Verlet buffer size
 80: 
 80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -292105,8 +292521,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -292123,23 +292537,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.7%.
+80:  Average load imbalance: 3.4%.
 80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.3%.
+80:  Part of the total run time spent waiting due to load imbalance: 1.6%.
 80: 
 80: 
-80: NOTE: 35 % of the run time was spent communicating energies,
+80: NOTE: 34 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.2
+80:        Time:        0.002        0.001      190.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1716.521        0.014
+80: Performance:     1665.701        0.014
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292151,15 +292564,10 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -292169,6 +292577,12 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
+80: 
 80: 
 80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -292187,24 +292601,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.5%.
-80:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+80:  Average load imbalance: 4.0%.
+80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.9%.
 80: 
 80: 
-80: NOTE: 11 % of the run time was spent in domain decomposition,
-80:       3 % of the run time was spent in pair search,
-80:       you might want to increase nstlist (this has no effect on accuracy)
-80: 
 80: NOTE: 34 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.4
+80:        Time:        0.002        0.001      190.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1570.378        0.015
+80: Performance:     1677.037        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292216,8 +292628,6 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -292228,6 +292638,8 @@
 80:   determining the Verlet buffer size
 80: 
 80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -292237,8 +292649,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -292254,24 +292664,25 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.1%.
-80:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 6.2%.
+80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.0%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
 80: NOTE: 34 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.5
+80:        Time:        0.002        0.001      190.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1708.666        0.014
+80: Performance:     1625.272        0.015
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (94 ms)
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (28 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -292286,8 +292697,10 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -292297,8 +292710,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -292313,13 +292724,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.2
+80:        Time:        0.002        0.001      191.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1518.884        0.016
+80: Performance:     1460.895        0.016
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292333,8 +292744,10 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -292344,8 +292757,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -292364,27 +292775,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.9
+80:        Time:        0.002        0.001      190.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1814.341        0.013
+80: Performance:     1664.575        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
-80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
-80: 
+80: 
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      7 time    0.007         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     13 time    0.013         
Last energy frame read 16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -292394,6 +292792,9 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (4)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
+80: 
+80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -292405,6 +292806,16 @@
 80: 
 80: 
 80: There were 3 NOTEs
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -292414,9 +292825,7 @@
 80: 
 80: Using 1 OpenMP thread per MPI process
 80: 
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         starting mdrun 'Argon'
+80: starting mdrun 'Argon'
 80: 16 steps,      0.0 ps.
 80: 
 80: Writing final coordinates.
@@ -292425,12 +292834,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.2
+80:        Time:        0.001        0.001      189.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1951.717        0.012
+80: Performance:     1992.108        0.012
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -292441,17 +292852,6 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
-80:   COM removal frequency is set to (5).
-80:   Other settings require a global communication frequency of 2.
-80:   Note that this will require additional global communication steps,
-80:   which will reduce performance when using multiple ranks.
-80:   Consider setting nstcomm to a multiple of 2.
-80: 
-80: 
-80: There were 3 NOTEs
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -292465,6 +292865,17 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
+80:   COM removal frequency is set to (5).
+80:   Other settings require a global communication frequency of 2.
+80:   Note that this will require additional global communication steps,
+80:   which will reduce performance when using multiple ranks.
+80:   Consider setting nstcomm to a multiple of 2.
+80: 
+80: 
+80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -292476,23 +292887,20 @@
 80: 
 80: starting mdrun 'Argon'
 80: 16 steps,      0.0 ps.
-80: Generated 1 of the 1 non-bonded parameter combinations
-80: 
-80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 48 % of the run time was spent communicating energies,
+80: NOTE: 35 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.018        0.009      198.9
+80:        Time:        0.001        0.001      189.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      163.708        0.147
+80: Performance:     1906.124        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292504,8 +292912,11 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
+80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -292543,13 +292954,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.0
+80:        Time:        0.001        0.001      189.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1902.886        0.013
+80: Performance:     1914.714        0.013
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292564,8 +292975,8 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -292603,14 +293014,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.3
+80:        Time:        0.001        0.001      189.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1977.719        0.012
+80: Performance:     1877.085        0.013
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (78 ms)
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (28 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -292632,7 +293043,6 @@
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -292641,6 +293051,7 @@
 80: 
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: This run will generate roughly 0 Mb of data
 80: 
 80: There were 2 NOTEs
@@ -292660,14 +293071,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.0
+80:        Time:        0.002        0.001      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1520.571        0.016
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:     1413.304        0.017
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292684,10 +293094,15 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 2 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -292697,10 +293112,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -292715,19 +293126,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 32 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.3
+80:        Time:        0.002        0.001      190.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1650.085        0.015
+80: Performance:     1680.009        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
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Reading energy frame      3 time    0.003         
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Reading energy frame      4 time    0.004         
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Reading energy frame      7 time    0.007         
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Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
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Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      8 time    0.008         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -292743,10 +293153,15 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 2 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -292756,12 +293171,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
-80: There were 2 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -292776,16 +293185,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 34 % of the run time was spent communicating energies,
+80: NOTE: 33 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.7
+80:        Time:        0.001        0.001      188.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1899.073        0.013
+80: Performance:     1865.716        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -292805,11 +293216,11 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 80: 
@@ -292834,18 +293245,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 37 % of the run time was spent communicating energies,
+80: NOTE: 35 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.5
+80:        Time:        0.002        0.001      189.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1823.740        0.013
+80: Performance:     1797.139        0.013
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292863,10 +293273,10 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -292876,6 +293286,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: 
@@ -292894,18 +293305,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 36 % of the run time was spent communicating energies,
+80: NOTE: 38 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.7
+80:        Time:        0.002        0.001      191.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1874.800        0.013
+80: Performance:     1556.688        0.015
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -292923,10 +293333,11 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -292958,14 +293369,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.8
+80:        Time:        0.002        0.001      189.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1879.089        0.013
+80: Performance:     1731.720        0.014
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (103 ms)
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (29 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -292980,7 +293391,6 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -292991,6 +293401,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -293011,10 +293422,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.0
+80:        Time:        0.002        0.001      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1461.588        0.016
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:     1435.701        0.017
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -293025,10 +293435,13 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -293038,8 +293451,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -293054,19 +293465,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.2
+80:        Time:        0.002        0.001      190.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1726.382        0.014
+80: Performance:     1668.633        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
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Reading energy frame      4 time    0.004         
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Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      6 time    0.006         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame     10 time    0.010         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     12 time    0.012         
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Reading energy frame     13 time    0.013         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -293076,10 +293486,11 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (4)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -293091,9 +293502,7 @@
 80: This run will generate roughly 0 Mb of data
 80: 
 80: There were 2 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
 80: Using 2 MPI processes
@@ -293107,17 +293516,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 33 % of the run time was spent communicating energies,
+80: NOTE: 35 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.4
+80:        Time:        0.002        0.001      188.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1929.708        0.012
+80: Performance:     1780.776        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Last energy frame read 4 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -293128,10 +293538,13 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -293141,10 +293554,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -293163,12 +293572,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.5
+80:        Time:        0.002        0.001      189.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1842.007        0.013
+80: Performance:     1751.662        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -293180,6 +293590,7 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -293209,17 +293620,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 37 % of the run time was spent communicating energies,
+80: NOTE: 36 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.2
+80:        Time:        0.002        0.001      189.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1865.716        0.013
+80: Performance:     1770.031        0.014
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -293234,7 +293645,6 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -293245,10 +293655,9 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -293267,14 +293676,15 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.5
+80:        Time:        0.002        0.001      189.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1907.895        0.013
+80: Performance:     1837.886        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (94 ms)
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (28 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -293285,6 +293695,7 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -293318,10 +293729,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.5
+80:        Time:        0.002        0.001      191.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1477.006        0.016
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:     1447.508        0.017
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -293332,10 +293742,10 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -293343,13 +293753,12 @@
 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 80: 
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+80: 
+80: This run will generate roughly 0 Mb of data
+80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
 80: Using 2 MPI processes
@@ -293363,17 +293772,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.7
+80:        Time:        0.002        0.001      190.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1764.202        0.014
+80: Performance:     1669.085        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      7 time    0.007         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     13 time    0.013         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -293383,9 +293793,9 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (4)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -293396,11 +293806,10 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
 80: Using 2 MPI processes
@@ -293414,16 +293823,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 33 % of the run time was spent communicating energies,
+80: NOTE: 38 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.8
+80:        Time:        0.002        0.001      192.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1983.130        0.012
+80: Performance:     1363.868        0.018
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.004         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -293438,7 +293849,6 @@
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -293448,6 +293858,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -293468,13 +293879,24 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.3
+80:        Time:        0.002        0.001      189.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1812.472        0.013
+80: Performance:     1739.053        0.014
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+80: 
+80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+80:   your simulation.
+80: 
+80: 
+80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
+80:   setting nstcomm equal to nstcalcenergy for less overhead
+80: 
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -293485,22 +293907,11 @@
 80: 
 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 80: 
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
 80: 
-80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-80:   your simulation.
-80: 
-80: 
-80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
-80:   setting nstcomm equal to nstcalcenergy for less overhead
-80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
 80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -293511,22 +293922,22 @@
 80: 
 80: Using 1 OpenMP thread per MPI process
 80: 
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 80: starting mdrun 'Argon'
 80: 16 steps,      0.0 ps.
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 35 % of the run time was spent communicating energies,
+80: NOTE: 36 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.2
+80:        Time:        0.002        0.001      189.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1694.100        0.014
+80: Performance:     1792.433        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -293538,9 +293949,6 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: There were 2 NOTEs
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -293554,6 +293962,9 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -293567,33 +293978,20 @@
 80: 16 steps,      0.0 ps.
 80: 
 80: Writing final coordinates.
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (92 ms)
-80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
-80: Generated 1 of the 1 non-bonded parameter combinations
-80: 
-80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-80: 
-80: NOTE: 94 % of the run time was spent communicating energies,
+80: NOTE: 36 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.017        0.009      198.1
+80:        Time:        0.002        0.001      189.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      168.433        0.142
+80: Performance:     1765.466        0.014
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (28 ms)
+80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -293609,9 +294007,22 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
+80: 
+80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 3 NOTEs
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -293626,26 +294037,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.7
+80:        Time:        0.002        0.001      191.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1506.995        0.016
-80: Generated 1 of the 1 non-bonded parameter combinations
-80: 
-80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
+80: Performance:     1511.431        0.016
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -293661,8 +294059,21 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
+80: 
+80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
+80: 
 80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -293678,18 +294089,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 32 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.3
+80:        Time:        0.002        0.001      190.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1855.321        0.013
+80: Performance:     1696.199        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
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Reading energy frame      6 time    0.006         
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Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      5 time    0.005         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame     10 time    0.010         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Last energy frame read 16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -293704,6 +294115,19 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
+80: 
+80: Excluding 1 bonded neighbours molecule type 'Argon'
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -293728,32 +294152,19 @@
 80: 16 steps,      0.0 ps.
 80: 
 80: Writing final coordinates.
-80: Generated 1 of the 1 non-bonded parameter combinations
-80: 
-80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE: 32 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.2
+80:        Time:        0.001        0.001      189.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     2144.680        0.011
+80: Performance:     1983.769        0.012
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -293769,21 +294180,10 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
-80:   COM removal frequency is set to (5).
-80:   Other settings require a global communication frequency of 2.
-80:   Note that this will require additional global communication steps,
-80:   which will reduce performance when using multiple ranks.
-80:   Consider setting nstcomm to a multiple of 2.
-80: 
-80: 
-80: There were 4 NOTEs
-80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -293794,14 +294194,19 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
+80:   COM removal frequency is set to (5).
+80:   Other settings require a global communication frequency of 2.
+80:   Note that this will require additional global communication steps,
+80:   which will reduce performance when using multiple ranks.
+80:   Consider setting nstcomm to a multiple of 2.
 80: 
-80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
+80: There were 4 NOTEs
+80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
+80: 
 80: Using 2 MPI processes
 80: 
 80: Non-default thread affinity set, disabling internal thread affinity
@@ -293817,10 +294222,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      187.7
+80:        Time:        0.001        0.001      189.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1947.706        0.012
+80: Performance:     1920.085        0.012
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -293838,7 +294245,10 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: Generated 1 of the 1 non-bonded parameter combinations
+80: 
+80: Excluding 1 bonded neighbours molecule type 'Argon'
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -293848,8 +294258,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 80:   COM removal frequency is set to (5).
@@ -293878,12 +294287,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.6
+80:        Time:        0.001        0.001      188.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1973.600        0.012
+80: Performance:     1915.310        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -293900,20 +294310,11 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
-80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 80:   COM removal frequency is set to (5).
 80:   Other settings require a global communication frequency of 2.
@@ -293923,9 +294324,16 @@
 80: 
 80: 
 80: There were 4 NOTEs
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (58 ms)
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -293940,15 +294348,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 35 % of the run time was spent communicating energies,
+80: NOTE: 36 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.1
+80:        Time:        0.002        0.001      189.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     2011.294        0.012
+80: Performance:     1777.949        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (28 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -294000,17 +294411,16 @@
 80: 
 80: starting mdrun 'Argon'
 80: 16 steps,      0.0 ps.
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 47 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.018        0.009      198.9
+80:        Time:        0.002        0.001      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      159.139        0.151
+80: Performance:     1435.701        0.017
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -294032,9 +294442,9 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -294045,13 +294455,12 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 3 NOTEs
 80: 
 80: There was 1 WARNING
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
 80: Using 2 MPI processes
@@ -294065,16 +294474,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.7
+80:        Time:        0.002        0.001      190.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1797.664        0.013
+80: Performance:     1610.823        0.015
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: 
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -294098,8 +294509,12 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 3 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -294109,13 +294524,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
-80: 
-80: There was 1 WARNING
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
 80: Using 2 MPI processes
@@ -294129,17 +294538,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 34 % of the run time was spent communicating energies,
+80: NOTE: 33 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.0
+80:        Time:        0.002        0.001      189.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1880.810        0.013
+80: Performance:     1837.886        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     12 time    0.012         
Last energy frame read 4 time    0.016         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -294161,10 +294571,11 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -294196,11 +294607,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.6
+80:        Time:        0.002        0.001      189.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1851.418        0.013
+80: Performance:     1806.891        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -294228,6 +294641,10 @@
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 3 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -294237,14 +294654,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
-80: 
-80: There was 1 WARNING
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -294263,9 +294672,11 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.1
+80:        Time:        0.002        0.001      189.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1879.089        0.013
+80: Performance:     1813.273        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 80: 
@@ -294293,8 +294704,12 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 3 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -294304,10 +294719,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -294321,21 +294732,20 @@
 80: 16 steps,      0.0 ps.
 80: 
 80: Writing final coordinates.
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 80: 
-80: NOTE: 88 % of the run time was spent communicating energies,
+80: NOTE: 36 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.017        0.009      198.2
+80:        Time:        0.001        0.001      189.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      171.753        0.140
+80: Performance:     1857.839        0.013
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (61 ms)
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (28 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -294351,10 +294761,13 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -294364,8 +294777,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -294384,10 +294795,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.6
+80:        Time:        0.002        0.001      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1487.707        0.016
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:     1424.579        0.017
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -294403,10 +294813,11 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -294432,19 +294843,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.2
+80:        Time:        0.002        0.001      190.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1777.180        0.014
+80: Performance:     1629.571        0.015
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
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Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     12 time    0.012         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -294459,10 +294869,11 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -294492,13 +294903,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.6
+80:        Time:        0.001        0.001      188.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1959.476        0.012
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:     1911.744        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -294514,10 +294926,13 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -294527,11 +294942,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
 80: Using 2 MPI processes
@@ -294545,18 +294956,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 37 % of the run time was spent communicating energies,
+80: NOTE: 36 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.7
+80:        Time:        0.001        0.001      188.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1875.371        0.013
+80: Performance:     1851.140        0.013
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -294573,9 +294983,9 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -294586,6 +294996,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -294602,13 +295013,15 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 88 % of the run time was spent communicating energies,
+80: NOTE: 37 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.017        0.009      198.4
+80:        Time:        0.002        0.001      188.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      170.309        0.141
+80: Performance:     1807.951        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: 
@@ -294627,12 +295040,9 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -294642,13 +295052,11 @@
 80: 
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
-80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 3 NOTEs
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (53 ms)
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
 80: Using 2 MPI processes
@@ -294666,11 +295074,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.3
+80:        Time:        0.002        0.001      189.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1899.952        0.013
+80: Performance:     1748.678        0.014
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (28 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -294721,10 +295132,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.4
+80:        Time:        0.002        0.001      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1491.128        0.016
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:     1427.054        0.017
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -294740,9 +295150,9 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -294753,6 +295163,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -294768,19 +295179,19 @@
 80: 16 steps,      0.0 ps.
 80: 
 80: Writing final coordinates.
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-80: NOTE: 31 % of the run time was spent communicating energies,
+80: 
+80: NOTE: 32 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.8
+80:        Time:        0.002        0.001      190.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1809.279        0.013
+80: Performance:     1618.440        0.015
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
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Reading energy frame      3 time    0.003         
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Reading energy frame      4 time    0.004         
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Reading energy frame      6 time    0.006         
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Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame      9 time    0.009         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Last energy frame read 16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -294798,8 +295209,8 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -294825,19 +295236,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 33 % of the run time was spent communicating energies,
+80: NOTE: 34 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.5
+80:        Time:        0.001        0.001      189.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1975.499        0.012
+80: Performance:     1892.365        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
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Reading energy frame      1 time    0.001         
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Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
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Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
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Reading energy frame      8 time    0.008         
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Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -294853,12 +295263,13 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
 80: 
 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
@@ -294868,8 +295279,6 @@
 80: This run will generate roughly 0 Mb of data
 80: 
 80: There were 3 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -294888,12 +295297,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.2
+80:        Time:        0.002        0.001      189.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1842.283        0.013
+80: Performance:     1827.527        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -294910,10 +295320,13 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -294923,10 +295336,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-80: 
-80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -294941,16 +295350,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 37 % of the run time was spent communicating energies,
+80: NOTE: 36 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.0
+80:        Time:        0.002        0.001      189.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1893.237        0.013
+80: Performance:     1748.430        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -294967,24 +295377,22 @@
 80:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 80:   1
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
 80: 
 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
 80: 
 80: There were 3 NOTEs
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (56 ms)
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -294999,15 +295407,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 37 % of the run time was spent communicating energies,
+80: NOTE: 36 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      188.4
+80:        Time:        0.002        0.001      189.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1866.847        0.013
+80: Performance:     1777.949        0.013
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (28 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -295022,7 +295433,6 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -295033,6 +295443,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -295053,9 +295464,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      192.2
+80:        Time:        0.002        0.001      192.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1549.835        0.015
+80: Performance:     1483.587        0.016
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295069,7 +295480,6 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -295077,13 +295487,12 @@
 80: 
 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 80: 
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 2 NOTEs
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -295102,13 +295511,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.4
+80:        Time:        0.002        0.001      191.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1756.656        0.014
+80: Performance:     1709.377        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame      9 time    0.009         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -295118,9 +295528,9 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (4)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -295131,6 +295541,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 80:   COM removal frequency is set to (5).
@@ -295159,15 +295570,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.9
+80:        Time:        0.001        0.001      190.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     2078.473        0.012
+80: Performance:     1950.481        0.012
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: 
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Last energy frame read 4 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -295178,10 +295588,10 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -295191,6 +295601,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 80:   COM removal frequency is set to (5).
@@ -295219,11 +295630,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.8
+80:        Time:        0.001        0.001      190.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1747.686        0.014
+80: Performance:     1882.247        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295235,25 +295648,11 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 80:   COM removal frequency is set to (5).
 80:   Other settings require a global communication frequency of 100.
@@ -295263,6 +295662,16 @@
 80: 
 80: 
 80: There were 3 NOTEs
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -295277,16 +295686,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 32 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.2
+80:        Time:        0.001        0.001      190.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1966.042        0.012
+80: Performance:     1921.583        0.012
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295298,10 +295708,11 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -295311,8 +295722,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 80:   COM removal frequency is set to (5).
@@ -295341,12 +295750,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.5
+80:        Time:        0.001        0.001      190.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     2037.570        0.012
+80: Performance:     1950.172        0.012
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (55 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (28 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
@@ -295400,10 +295811,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.7
+80:        Time:        0.002        0.001      192.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1478.779        0.016
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:     1462.455        0.016
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295420,6 +295830,7 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -295446,7 +295857,6 @@
 80: 
 80: Using 1 OpenMP thread per MPI process
 80: 
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: starting mdrun 'Argon'
 80: 16 steps,      0.0 ps.
 80: 
@@ -295456,12 +295866,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.6
+80:        Time:        0.002        0.001      191.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1659.643        0.014
+80: Performance:     1678.179        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: 
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      4 time    0.004         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -295477,11 +295889,9 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: Generated 1 of the 1 non-bonded parameter combinations
+80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -295492,6 +295902,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: 
@@ -295510,16 +295921,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 34 % of the run time was spent communicating energies,
+80: NOTE: 33 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      190.1
+80:        Time:        0.001        0.001      186.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1976.133        0.012
+80: Performance:     1855.321        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      1 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -295539,7 +295952,6 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -295550,14 +295962,11 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: 
 80: There was 1 WARNING
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -295576,10 +295985,12 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.0
+80:        Time:        0.002        0.001      190.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1829.698        0.013
+80: Performance:     1660.537        0.014
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
@@ -295601,7 +296012,6 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -295612,12 +296022,11 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: 
 80: There was 1 WARNING
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -295636,11 +296045,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.6
+80:        Time:        0.002        0.001      190.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1833.510        0.013
+80: Performance:     1714.133        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295661,8 +296072,12 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 2 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -295672,10 +296087,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -295685,9 +296096,6 @@
 80: 
 80: Using 1 OpenMP thread per MPI process
 80: 
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (74 ms)
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
 80: starting mdrun 'Argon'
 80: 16 steps,      0.0 ps.
 80: 
@@ -295697,13 +296105,15 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      189.3
+80:        Time:        0.002        0.001      189.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1792.694        0.013
+80: Performance:     1748.927        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (28 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295714,10 +296124,10 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -295727,6 +296137,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -295740,17 +296151,16 @@
 80: 
 80: starting mdrun 'Argon'
 80: 16 steps,      0.0 ps.
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 91 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.018        0.009      199.0
+80:        Time:        0.002        0.001      192.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      159.599        0.150
+80: Performance:     1443.607        0.017
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295761,6 +296171,7 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -295774,9 +296185,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: 
 80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
@@ -295792,17 +296201,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 32 % of the run time was spent communicating energies,
+80: NOTE: 33 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.6
+80:        Time:        0.002        0.001      191.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1767.239        0.014
+80: Performance:     1551.005        0.015
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: 
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame     11 time    0.011         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     10 time    0.010         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     14 time    0.014         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -295812,9 +296222,9 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (4)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -295825,6 +296235,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -295841,18 +296252,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 34 % of the run time was spent communicating energies,
+80: NOTE: 33 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.4
+80:        Time:        0.002        0.001      190.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1974.233        0.012
+80: Performance:     1824.820        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Last energy frame read 4 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -295876,9 +296287,9 @@
 80: 
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
-80: This run will generate roughly 0 Mb of data
-80: 
 80: There were 2 NOTEs
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -295893,15 +296304,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 37 % of the run time was spent communicating energies,
+80: NOTE: 38 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.4
+80:        Time:        0.002        0.001      190.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1787.752        0.013
+80: Performance:     1789.570        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295913,13 +296326,10 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -295929,6 +296339,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -295945,15 +296356,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 38 % of the run time was spent communicating energies,
+80: NOTE: 37 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.3
+80:        Time:        0.002        0.001      190.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1754.905        0.014
+80: Performance:     1778.719        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -295965,12 +296378,13 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -295980,11 +296394,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -296003,12 +296412,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.1
+80:        Time:        0.002        0.001      190.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1803.189        0.013
+80: Performance:     1805.831        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (60 ms)
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (29 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
@@ -296023,8 +296434,8 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -296050,14 +296461,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 29 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      191.5
+80:        Time:        0.002        0.001      192.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1498.928        0.016
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:     1396.960        0.017
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -296068,10 +296478,10 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -296079,10 +296489,11 @@
 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 80: 
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -296092,24 +296503,23 @@
 80: 
 80: Using 1 OpenMP thread per MPI process
 80: 
-80: Generated 1 of the 1 non-bonded parameter combinations
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         starting mdrun 'Argon'
+80: starting mdrun 'Argon'
 80: 16 steps,      0.0 ps.
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.2
+80:        Time:        0.002        0.001      191.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1636.715        0.015
+80: Performance:     1652.520        0.015
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -296119,10 +296529,10 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (4)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -296132,8 +296542,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -296150,16 +296559,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 34 % of the run time was spent communicating energies,
+80: NOTE: 33 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      189.8
+80:        Time:        0.001        0.001      190.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1926.088        0.012
+80: Performance:     1893.237        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -296174,7 +296585,6 @@
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -296184,6 +296594,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -296200,30 +296611,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 36 % of the run time was spent communicating energies,
+80: NOTE: 37 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      190.2
+80:        Time:        0.002        0.001      190.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1792.694        0.013
+80: Performance:     1739.544        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
-80: 
-80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -296235,9 +296633,22 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
+80: 
+80: Excluding 1 bonded neighbours molecule type 'Argon'
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -296249,16 +296660,20 @@
 80: 
 80: starting mdrun 'Argon'
 80: 16 steps,      0.0 ps.
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Writing final coordinates.
 80: 
+80: NOTE: 35 % of the run time was spent communicating energies,
+80:       you might want to increase some nst* mdp options
+80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.018        0.009      198.9
+80:        Time:        0.002        0.001      190.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:      161.399        0.149
+80: Performance:     1758.160        0.014
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -296270,11 +296685,9 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -296285,11 +296698,9 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (62 ms)
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -296308,13 +296719,15 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.001        0.001      190.0
+80:        Time:        0.002        0.001      190.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1862.613        0.013
+80: Performance:     1781.806        0.013
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (28 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -296325,14 +296738,9 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
@@ -296343,6 +296751,12 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
+80: 
 80: 
 80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -296361,18 +296775,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.3%.
-80:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+80:  Average load imbalance: 1.6%.
+80:  The balanceable part of the MD step is 60%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 80: 
 80: 
 80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      188.7
+80:        Time:        0.003        0.002      188.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1037.050        0.023
+80: Performance:      976.632        0.025
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -296386,13 +296800,15 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
+80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -296402,8 +296818,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -296420,21 +296834,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.8%.
-80:  The balanceable part of the MD step is 62%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+80:  Average load imbalance: 2.9%.
+80:  The balanceable part of the MD step is 64%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.9%.
 80: 
 80: 
-80: NOTE: 90 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.018        0.009      197.4
+80:        Time:        0.002        0.001      187.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:      158.971        0.151
+80: Performance:     1154.210        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
+80: odicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     11 time    0.011         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -296444,9 +296860,7 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (4)
 80: 
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -296456,16 +296870,6 @@
 80:   determining the Verlet buffer size
 80: 
 80: 
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
-80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 80:   COM removal frequency is set to (5).
 80:   Other settings require a global communication frequency of 4.
@@ -296475,6 +296879,16 @@
 80: 
 80: 
 80: There were 4 NOTEs
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -296491,24 +296905,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.5%.
+80:  Average load imbalance: 1.9%.
 80:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.3%.
+80:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 80: 
 80: 
-80: NOTE: 26 % of the run time was spent communicating energies,
+80: NOTE: 25 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      186.9
+80:        Time:        0.002        0.001      185.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1337.515        0.018
+80: Performance:     1331.445        0.018
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Last energy frame read 4 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -296519,15 +296932,16 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -296547,8 +296961,6 @@
 80: 
 80: 
 80: There were 4 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -296564,22 +296976,24 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.5%.
-80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.2%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 6.8%.
+80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 3.3%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 24 % of the run time was spent communicating energies,
+80: NOTE: 23 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      186.4
+80:        Time:        0.002        0.001      183.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1319.750        0.018
+80: Performance:     1270.618        0.019
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -296591,15 +297005,10 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -296609,6 +297018,12 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
+80: 
 80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
 80:   COM removal frequency is set to (5).
@@ -296631,25 +297046,31 @@
 80: 16 steps,      0.0 ps.
 80: 
 80: Writing final coordinates.
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 3.6%.
-80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.7%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 10.6%.
+80:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 5.2%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
+80: NOTE: 5.2 % of the available CPU time was lost due to load imbalance
+80:       in the domain decomposition.
+80:       You can consider manually changing the decomposition (option -dd);
+80:       e.g. by using fewer domains along the box dimension in which there is
+80:       considerable inhomogeneity in the simulated system.
 80: 
-80: NOTE: 24 % of the run time was spent communicating energies,
+80: NOTE: 23 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.005       39.6
+80:        Time:        0.002        0.001      184.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:      281.659        0.085
+80: Performance:     1227.332        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
@@ -296665,18 +297086,18 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
 80: 
 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
+80: 
 80: 
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
@@ -296693,9 +297114,6 @@
 80: There were 4 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (67 ms)
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 80: Using 2 MPI processes
 80: 
 80: Non-default thread affinity set, disabling internal thread affinity
@@ -296710,20 +297128,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 3.6%.
-80:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.7%.
+80:  Average load imbalance: 3.1%.
+80:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.5%.
 80: 
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 23 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      185.9
+80:        Time:        0.002        0.001      185.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1281.455        0.019
+80: Performance:     1243.434        0.019
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (29 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
@@ -296751,6 +297172,10 @@
 80:   determining the Verlet buffer size
 80: 
 80: 
+80: There were 3 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -296760,10 +297185,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -296781,18 +297202,17 @@
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
 80:  Average load imbalance: 1.2%.
-80:  The balanceable part of the MD step is 60%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  The balanceable part of the MD step is 63%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 0.8%.
 80: 
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.0
+80:        Time:        0.003        0.002      187.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1014.591        0.024
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:      974.161        0.025
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -296809,15 +297229,20 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
+80: 
+80: There were 3 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -296827,10 +297252,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -296847,23 +297268,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 2.2%.
+80:  Average load imbalance: 1.3%.
 80:  The balanceable part of the MD step is 61%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.4%.
+80:  Part of the total run time spent waiting due to load imbalance: 0.8%.
 80: 
 80: 
 80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.1
+80:        Time:        0.003        0.001      187.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1100.008        0.022
+80: Performance:     1069.548        0.022
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
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Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
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Last energy frame read 16 time    0.016         
+80: 
Reading energy frame      0 time    0.000         
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Reading energy frame     15 time    0.015         
Last energy frame read 16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -296889,6 +297310,10 @@
 80:   determining the Verlet buffer size
 80: 
 80: 
+80: There were 3 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -296898,12 +297323,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
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Reading energy frame      1 time    0.004         
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Last energy frame read 4 time    0.016         
-80: There were 3 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -296919,22 +297338,25 @@
 80: 
 80: 
 80: Dynamic load balancing report:
-80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.9%.
-80:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.1%.
+80:  DLB was turned on during the run due to measured imbalance.
+80:  Average load imbalance: 4.4%.
+80:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 2.6%.
+80:  Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 %
 80: 
 80: 
-80: NOTE: 30 % of the run time was spent communicating energies,
+80: NOTE: 26 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.0
+80:        Time:        0.003        0.001      188.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1226.843        0.020
+80: Performance:     1066.216        0.023
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -296954,13 +297376,17 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
+80: 
+80: There were 3 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -296970,10 +297396,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -296990,23 +297412,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.6%.
+80:  Average load imbalance: 1.9%.
 80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+80:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 80: 
 80: 
 80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      186.8
+80:        Time:        0.002        0.001      186.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1155.942        0.021
+80: Performance:     1124.196        0.021
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297024,15 +297445,10 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -297042,12 +297458,16 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
+80: 
 80: 
 80: There were 3 NOTEs
 80: 
 80: There was 1 WARNING
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -297064,21 +297484,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.2%.
-80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  Average load imbalance: 2.3%.
+80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.3%.
 80: 
 80: 
 80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      186.8
+80:        Time:        0.002        0.001      186.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1159.641        0.021
+80: Performance:     1140.006        0.021
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297096,6 +297517,7 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -297118,8 +297540,6 @@
 80: There were 3 NOTEs
 80: 
 80: There was 1 WARNING
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -297136,23 +297556,24 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.3%.
-80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  Average load imbalance: 2.5%.
+80:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 80: 
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 31 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      187.3
+80:        Time:        0.003        0.001      187.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1157.028        0.021
+80: Performance:     1017.943        0.024
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (44 ms)
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (31 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297163,15 +297584,18 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 80:   NVE simulation: will use the initial temperature of 68.810 K for
 80:   determining the Verlet buffer size
 80: 
+80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -297181,8 +297605,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -297199,19 +297621,18 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.7%.
+80:  Average load imbalance: 1.8%.
 80:  The balanceable part of the MD step is 60%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+80:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 80: 
 80: 
-80: NOTE: 25 % of the run time was spent communicating energies,
+80: NOTE: 24 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      189.0
+80:        Time:        0.003        0.002      188.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:      999.772        0.024
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:      962.593        0.025
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297222,14 +297643,9 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
@@ -297240,6 +297656,12 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
+80: 
 80: 
 80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -297258,24 +297680,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.5%.
-80:  The balanceable part of the MD step is 60%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+80:  Average load imbalance: 1.4%.
+80:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 0.8%.
 80: 
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      188.9
+80:        Time:        0.003        0.001      187.5
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1076.745        0.022
+80: Performance:     1012.589        0.024
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -297285,15 +297706,10 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (4)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -297301,10 +297717,16 @@
 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 80: 
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
 80: 
-80: This run will generate roughly 0 Mb of data
 80: 
 80: There were 3 NOTEs
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -297321,23 +297743,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.9%.
-80:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+80:  Average load imbalance: 1.5%.
+80:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 0.8%.
 80: 
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 30 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      186.5
+80:        Time:        0.003        0.001      187.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1206.776        0.020
+80: Performance:     1053.363        0.023
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -297352,12 +297774,6 @@
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -297365,12 +297781,16 @@
 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 80: 
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
 80: 
-80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 80: 
 80: There were 3 NOTEs
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -297387,20 +297807,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.2%.
-80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+80:  Average load imbalance: 2.0%.
+80:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 80: 
 80: 
-80: NOTE: 28 % of the run time was spent communicating energies,
+80: NOTE: 27 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      186.8
+80:        Time:        0.002        0.001      186.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1148.722        0.021
+80: Performance:     1114.132        0.022
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297415,12 +297837,6 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
@@ -297429,12 +297845,16 @@
 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
 80: 
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
 80: 
-80: This run will generate roughly 0 Mb of data
 80: 
 80: There were 3 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Can not increase nstlist because an NVE ensemble is used
 80: Using 2 MPI processes
@@ -297451,21 +297871,22 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 1.3%.
-80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+80:  Average load imbalance: 3.2%.
+80:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.8%.
 80: 
 80: 
 80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      187.1
+80:        Time:        0.002        0.001      186.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1148.400        0.021
+80: Performance:     1118.786        0.021
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297477,14 +297898,9 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
-80:   NVE simulation: will use the initial temperature of 68.810 K for
-80:   determining the Verlet buffer size
-80: 
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K
 80: 
@@ -297495,8 +297911,12 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]:
+80:   NVE simulation: will use the initial temperature of 68.810 K for
+80:   determining the Verlet buffer size
+80: 
 80: 
 80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -297515,21 +297935,23 @@
 80: 
 80: Dynamic load balancing report:
 80:  DLB was off during the run due to low measured imbalance.
-80:  Average load imbalance: 0.7%.
-80:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-80:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+80:  Average load imbalance: 2.2%.
+80:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
+80:  Part of the total run time spent waiting due to load imbalance: 1.2%.
 80: 
 80: 
-80: NOTE: 29 % of the run time was spent communicating energies,
+80: NOTE: 28 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      187.5
+80:        Time:        0.002        0.001      185.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1123.171        0.021
+80: Performance:     1102.271        0.022
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (47 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (31 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
@@ -297544,7 +297966,6 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -297555,6 +297976,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -297575,10 +297997,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      187.5
+80:        Time:        0.003        0.001      186.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1068.157        0.022
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:     1030.889        0.023
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297589,10 +298010,13 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -297602,10 +298026,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -297620,16 +298040,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 12 % of the run time was spent communicating energies,
+80: NOTE: 13 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      186.2
+80:        Time:        0.002        0.001      185.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1215.467        0.020
+80: Performance:     1168.217        0.021
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
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Reading energy frame      8 time    0.008         
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Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
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Reading energy frame      5 time    0.005         
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Reading energy frame      4 time    0.004         
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Reading energy frame      6 time    0.006         
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Reading energy frame      7 time    0.007         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -297677,18 +298099,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 9 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      185.2
+80:        Time:        0.002        0.001      184.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1350.711        0.018
+80: Performance:     1354.125        0.018
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
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Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
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Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
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Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: 
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
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Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      8 time    0.008         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -297702,7 +298124,6 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -297713,6 +298134,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 80:   COM removal frequency is set to (5).
@@ -297723,8 +298145,6 @@
 80: 
 80: 
 80: There were 3 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -297743,11 +298163,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      184.3
+80:        Time:        0.002        0.001      183.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1313.139        0.018
+80: Performance:     1238.061        0.019
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297762,7 +298184,6 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -297773,8 +298194,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 80:   COM removal frequency is set to (5).
@@ -297803,12 +298223,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      185.4
+80:        Time:        0.002        0.001      184.7
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1298.197        0.018
+80: Performance:     1258.548        0.019
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297820,19 +298241,10 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]:
 80:   COM removal frequency is set to (5).
@@ -297843,9 +298255,16 @@
 80: 
 80: 
 80: There were 3 NOTEs
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (47 ms)
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -297860,15 +298279,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 8 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      185.3
+80:        Time:        0.002        0.001      184.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1274.298        0.019
+80: Performance:     1272.981        0.019
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (30 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
@@ -297891,6 +298313,10 @@
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 2 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -297900,10 +298326,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -297918,14 +298340,13 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 11 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      187.6
+80:        Time:        0.003        0.002      188.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1053.363        0.023
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:      911.263        0.026
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -297942,10 +298363,15 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 2 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -297955,10 +298381,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -297977,14 +298399,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      187.6
+80:        Time:        0.002        0.001      186.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1131.111        0.021
+80: Performance:     1105.733        0.022
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
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Reading energy frame      6 time    0.006         
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Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
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Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
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Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      6 time    0.006         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Last energy frame read 16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -298005,6 +298427,10 @@
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 2 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -298014,12 +298440,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
-80: There were 2 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -298034,17 +298454,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 11 % of the run time was spent communicating energies,
+80: NOTE: 13 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      186.0
+80:        Time:        0.002        0.001      184.8
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1277.866        0.019
+80: Performance:     1239.307        0.019
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -298061,10 +298482,15 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 2 NOTEs
+80: 
+80: There was 1 WARNING
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -298074,10 +298500,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
-80: 
-80: There was 1 WARNING
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -298092,18 +298514,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 12 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      186.2
+80:        Time:        0.002        0.001      184.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1156.268        0.021
+80: Performance:     1217.749        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298121,6 +298542,7 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
@@ -298134,8 +298556,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 80: 
 80: There were 2 NOTEs
 80: 
@@ -298154,16 +298574,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 11 % of the run time was spent communicating energies,
+80: NOTE: 13 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      185.5
+80:        Time:        0.002        0.001      184.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1236.198        0.019
+80: Performance:     1179.964        0.020
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298181,10 +298602,11 @@
 80:   and should not be used for new production simulations (in our opinion).
 80:   We recommend using the C-rescale barostat instead.
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -298216,14 +298638,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      185.1
+80:        Time:        0.002        0.001      185.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1188.272        0.020
+80: Performance:     1196.464        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (47 ms)
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (30 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
@@ -298240,6 +298662,8 @@
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -298249,8 +298673,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -298269,9 +298691,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      187.6
+80:        Time:        0.003        0.001      186.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1071.874        0.022
+80: Performance:     1036.352        0.023
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298287,6 +298709,8 @@
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -298296,10 +298720,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -298318,13 +298738,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      186.5
+80:        Time:        0.002        0.001      185.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1167.664        0.021
+80: Performance:     1146.264        0.021
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -298334,10 +298755,13 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (4)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -298347,8 +298771,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -298367,14 +298789,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      186.1
+80:        Time:        0.002        0.001      186.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1275.749        0.019
+80: Performance:     1204.299        0.020
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
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Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Last energy frame read 4 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -298389,7 +298811,6 @@
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -298399,6 +298820,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -298419,14 +298841,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      185.9
+80:        Time:        0.002        0.001      184.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1195.651        0.020
+80: Performance:     1195.419        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298438,10 +298859,13 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -298451,8 +298875,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -298467,17 +298889,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 11 % of the run time was spent communicating energies,
+80: NOTE: 12 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      185.7
+80:        Time:        0.002        0.001      185.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1222.461        0.020
+80: Performance:     1189.763        0.020
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298492,7 +298914,6 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -298503,6 +298924,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -298519,18 +298941,18 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 11 % of the run time was spent communicating energies,
+80: NOTE: 10 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      185.0
+80:        Time:        0.003        0.001      186.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1199.259        0.020
+80: Performance:     1055.891        0.023
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (47 ms)
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (30 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
@@ -298545,8 +298967,10 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -298556,8 +298980,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -298576,10 +298998,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      187.9
+80:        Time:        0.003        0.002      188.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:      949.390        0.025
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:      890.259        0.027
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298590,10 +299011,13 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -298603,10 +299027,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -298625,12 +299045,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      188.6
+80:        Time:        0.003        0.001      187.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1032.877        0.023
+80: Performance:     1032.012        0.023
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -298643,17 +299065,7 @@
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 80:   COM removal frequency is set to (5).
@@ -298664,6 +299076,16 @@
 80: 
 80: 
 80: There were 3 NOTEs
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -298682,15 +299104,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.002        0.001      188.5
+80:        Time:        0.003        0.001      186.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1144.454        0.021
+80: Performance:     1054.445        0.023
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -298701,9 +299122,9 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -298714,8 +299135,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 80:   COM removal frequency is set to (5).
@@ -298744,12 +299164,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      187.3
+80:        Time:        0.003        0.001      186.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1083.753        0.022
+80: Performance:     1045.231        0.023
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298761,20 +299182,11 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
-80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 80:   COM removal frequency is set to (5).
 80:   Other settings require a global communication frequency of 2.
@@ -298784,6 +299196,16 @@
 80: 
 80: 
 80: There were 3 NOTEs
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -298802,14 +299224,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      187.6
+80:        Time:        0.003        0.001      186.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1085.376        0.022
+80: Performance:     1058.976        0.023
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298821,9 +299242,9 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
@@ -298834,8 +299255,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]:
 80:   COM removal frequency is set to (5).
@@ -298864,14 +299284,15 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      187.4
+80:        Time:        0.003        0.002      187.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1053.363        0.023
+80: Performance:      977.329        0.025
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (48 ms)
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (31 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298882,16 +299303,19 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   for current Trotter decomposition methods with vv, nsttcouple and
 80:   nstpcouple must be equal.  Both have been reset to
 80:   min(nsttcouple,nstpcouple) = 2
 80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 3 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -298901,8 +299325,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 3 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -298921,10 +299343,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.004        0.002      189.7
+80:        Time:        0.004        0.002      189.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      762.403        0.031
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Performance:      765.672        0.031
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -298935,6 +299356,7 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
@@ -298953,9 +299375,9 @@
 80: 
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
-80: This run will generate roughly 0 Mb of data
-80: 
 80: There were 3 NOTEs
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -298974,14 +299396,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      188.6
+80:        Time:        0.003        0.002      188.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:      837.834        0.029
+80: Performance:      850.147        0.028
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     14 time    0.014         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -298995,22 +299417,12 @@
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   for current Trotter decomposition methods with vv, nsttcouple and
 80:   nstpcouple must be equal.  Both have been reset to
 80:   min(nsttcouple,nstpcouple) = 2
 80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
 80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   COM removal frequency is set to (5).
@@ -299021,6 +299433,16 @@
 80: 
 80: 
 80: There were 4 NOTEs
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -299039,27 +299461,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      188.6
+80:        Time:        0.003        0.002      188.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:      919.903        0.026
+80: Performance:      870.448        0.028
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
-80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
-80: 
+80: 
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -299070,6 +299479,9 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
+80: 
+80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   for current Trotter decomposition methods with vv, nsttcouple and
@@ -299087,6 +299499,16 @@
 80: 
 80: 
 80: There were 4 NOTEs
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -299101,17 +299523,17 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 9 % of the run time was spent communicating energies,
+80: NOTE: 8 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      187.9
+80:        Time:        0.003        0.002      188.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:      870.940        0.028
+80: Performance:      867.201        0.028
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299123,13 +299545,6 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
-80: 
-80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
-80:   for current Trotter decomposition methods with vv, nsttcouple and
-80:   nstpcouple must be equal.  Both have been reset to
-80:   min(nsttcouple,nstpcouple) = 2
-80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
@@ -299144,6 +299559,13 @@
 80: 
 80: This run will generate roughly 0 Mb of data
 80: 
+80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
+80:   for current Trotter decomposition methods with vv, nsttcouple and
+80:   nstpcouple must be equal.  Both have been reset to
+80:   min(nsttcouple,nstpcouple) = 2
+80: 
+80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   COM removal frequency is set to (5).
 80:   Other settings require a global communication frequency of 2.
@@ -299171,13 +299593,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      188.1
+80:        Time:        0.003        0.002      188.9
 80:                  (ns/day)    (hour/ns)
-80: Performance:      868.240        0.028
+80: Performance:      823.609        0.029
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299200,16 +299622,6 @@
 80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
-80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
-80: 
-80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
-80: 
-80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
-80: 
-80: Note that mdrun will redetermine rlist based on the actual pair-list setup
-80: 
-80: This run will generate roughly 0 Mb of data
-80: 
 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]:
 80:   COM removal frequency is set to (5).
 80:   Other settings require a global communication frequency of 2.
@@ -299219,8 +299631,16 @@
 80: 
 80: 
 80: There were 4 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
+80: 
+80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
+80: 
+80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
+80: 
+80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm
+80: 
+80: Note that mdrun will redetermine rlist based on the actual pair-list setup
+80: 
+80: This run will generate roughly 0 Mb of data
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -299235,18 +299655,19 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 8 % of the run time was spent communicating energies,
+80: NOTE: 9 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      188.4
+80:        Time:        0.003        0.002      188.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      873.719        0.027
+80: Performance:      863.070        0.028
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (48 ms)
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (34 ms)
 80: [ RUN      ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24
-80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299257,10 +299678,13 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (1)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -299270,8 +299694,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -299290,9 +299712,9 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.002      188.2
+80:        Time:        0.003        0.002      188.3
 80:                  (ns/day)    (hour/ns)
-80: Performance:      936.332        0.026
+80: Performance:      913.493        0.026
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299307,7 +299729,6 @@
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -299316,12 +299737,11 @@
 80: 
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
-80: This run will generate roughly 0 Mb of data
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+80: This run will generate roughly 0 Mb of data
+80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
 80: Using 2 MPI processes
@@ -299339,13 +299759,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      187.9
+80:        Time:        0.003        0.002      188.6
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1018.532        0.024
+80: Performance:      944.442        0.025
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Generated 1 of the 1 non-bonded parameter combinations
-80: 
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.002         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      8 time    0.008         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     11 time    0.011         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -299355,10 +299776,13 @@
 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 80:   Setting nstcalcenergy (100) equal to nstenergy (4)
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -299368,8 +299792,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -299388,14 +299810,14 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      187.6
+80:        Time:        0.003        0.001      187.0
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1046.385        0.023
+80: Performance:     1085.472        0.022
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+80: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 80:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -299410,7 +299832,6 @@
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: 
-80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -299420,8 +299841,7 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
+80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
 80: There were 2 NOTEs
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -299442,12 +299862,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      187.0
+80:        Time:        0.003        0.001      187.2
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1044.788        0.023
+80: Performance:     1034.872        0.023
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299459,10 +299880,13 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
-80: 
 80: Number of degrees of freedom in T-Coupling group System is 33.00
+80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -299472,10 +299896,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -299494,12 +299914,13 @@
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      186.5
+80:        Time:        0.003        0.002      187.1
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1028.308        0.023
+80: Performance:      969.790        0.025
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-80: Generated 1 of the 1 non-bonded parameter combinations
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 80: 
 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]:
 80:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299511,10 +299932,13 @@
 80:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 80:   setting nstcomm equal to nstcalcenergy for less overhead
 80: 
+80: Generated 1 of the 1 non-bonded parameter combinations
 80: 
 80: Excluding 1 bonded neighbours molecule type 'Argon'
 80: Number of degrees of freedom in T-Coupling group System is 33.00
 80: 
+80: There were 2 NOTEs
+80: 
 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K
 80: 
 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm
@@ -299524,9 +299948,6 @@
 80: Note that mdrun will redetermine rlist based on the actual pair-list setup
 80: 
 80: This run will generate roughly 0 Mb of data
-80: 
-80: There were 2 NOTEs
-80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (47 ms)
 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751
 80: 
@@ -299541,23 +299962,24 @@
 80: 
 80: Writing final coordinates.
 80: 
-80: NOTE: 10 % of the run time was spent communicating energies,
+80: NOTE: 11 % of the run time was spent communicating energies,
 80:       you might want to increase some nst* mdp options
 80: 
 80:                Core t (s)   Wall t (s)        (%)
-80:        Time:        0.003        0.001      186.8
+80:        Time:        0.003        0.001      186.4
 80:                  (ns/day)    (hour/ns)
-80: Performance:     1037.224        0.023
+80: Performance:     1014.925        0.024
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
-80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file
 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
-80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1729 ms total)
+80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file
+80: [       OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (32 ms)
+80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (772 ms total)
 80: 
 80: [----------] Global test environment tear-down
-80: [==========] 25 tests from 1 test suite ran. (1734 ms total)
+80: [==========] 25 tests from 1 test suite ran. (783 ms total)
 80: [  PASSED  ] 25 tests.
-80/89 Test #80: MdrunCoordinationCouplingTests2Ranks .........   Passed    2.08 sec
+80/89 Test #80: MdrunCoordinationCouplingTests2Ranks .........   Passed    0.97 sec
 test 81
       Start 81: MdrunCoordinationConstraintsTests1Rank
 
@@ -299567,6 +299989,7 @@
 81: [==========] Running 13 tests from 1 test suite.
 81: [----------] Global test environment set-up.
 81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest
+81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299577,9 +300000,8 @@
 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   Setting nstcalcenergy (100) equal to nstenergy (1)
 81: 
-81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0
-81: Generating 1-4 interactions: fudge = 0.5
 81: Generated 330891 of the 330891 non-bonded parameter combinations
+81: Generating 1-4 interactions: fudge = 0.5
 81: 
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
@@ -299599,14 +300021,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 4 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
@@ -299622,9 +300044,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.004       18.1
+81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:      330.610        0.073
+81: Performance:     1731.477        0.014
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -299642,19 +300064,13 @@
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   NVE simulation: will use the initial temperature of 398.997 K for
 81:   determining the Verlet buffer size
 81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -299662,9 +300078,15 @@
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 4 NOTEs
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -299678,13 +300100,10 @@
 81: 
 81: Writing final coordinates.
 81: 
-81: NOTE: 49 % of the run time was spent in pair search,
-81:       you might want to increase nstlist (this has no effect on accuracy)
-81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.002       97.6
+81:        Time:        0.001        0.001       95.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:      974.469        0.025
+81: Performance:     2154.807        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -299718,14 +300137,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 4.
@@ -299749,9 +300168,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2488.123        0.010
+81: Performance:     2432.133        0.010
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -299792,7 +300211,6 @@
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   COM removal frequency is set to (5).
@@ -299803,6 +300221,7 @@
 81: 
 81: 
 81: There were 5 NOTEs
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -299817,9 +300236,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       95.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2386.902        0.010
+81: Performance:     2274.121        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 81: 
@@ -299854,14 +300273,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 100.
@@ -299885,9 +300304,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       95.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2430.214        0.010
+81: Performance:     2317.755        0.010
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 81: 
@@ -299908,12 +300327,6 @@
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 27.00
-81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-81:   NVE simulation: will use the initial temperature of 398.997 K for
-81:   determining the Verlet buffer size
-81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -299921,6 +300334,12 @@
 81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: Number of degrees of freedom in T-Coupling group System is 27.00
+81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+81:   NVE simulation: will use the initial temperature of 398.997 K for
+81:   determining the Verlet buffer size
+81: 
 81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -299928,8 +300347,6 @@
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 100.
@@ -299939,7 +300356,8 @@
 81: 
 81: 
 81: There were 5 NOTEs
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1409 ms)
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -299954,11 +300372,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.5
+81:        Time:        0.001        0.001       95.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2382.287        0.010
+81: Performance:     2336.213        0.010
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (824 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -299976,13 +300395,13 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: 
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 81:   NVE simulation: will use the initial temperature of 398.997 K for
 81:   determining the Verlet buffer size
 81: 
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -299997,9 +300416,9 @@
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 4 NOTEs
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -300014,9 +300433,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.7
+81:        Time:        0.001        0.001       95.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1683.682        0.014
+81: Performance:     1714.133        0.014
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -300033,13 +300452,13 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: 
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 81:   NVE simulation: will use the initial temperature of 398.997 K for
 81:   determining the Verlet buffer size
 81: 
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -300048,13 +300467,13 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 4 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -300073,7 +300492,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       94.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2032.528        0.012
+81: Performance:     2012.608        0.012
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -300101,21 +300520,21 @@
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 4 NOTEs
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -300132,7 +300551,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       94.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2274.121        0.011
+81: Performance:     2370.371        0.010
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -300190,9 +300609,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.2
+81:        Time:        0.001        0.001       94.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2291.035        0.010
+81: Performance:     2228.869        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 81: 
@@ -300227,15 +300646,15 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 4 NOTEs
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -300250,9 +300669,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
+81:        Time:        0.001        0.001       94.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2319.501        0.010
+81: Performance:     2224.041        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 81: 
@@ -300287,16 +300706,15 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 4 NOTEs
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (855 ms)
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -300311,11 +300729,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.2
+81:        Time:        0.001        0.001       95.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2219.234        0.011
+81: Performance:     2032.528        0.012
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (773 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -300348,14 +300767,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 4 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
@@ -300373,7 +300792,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       95.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1682.303        0.014
+81: Performance:     1717.957        0.014
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -300411,9 +300830,9 @@
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 4 NOTEs
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -300428,9 +300847,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2052.847        0.012
+81: Performance:     2059.022        0.012
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -300456,6 +300875,12 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -300464,12 +300889,6 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: 
-81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
 81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 4 NOTEs
@@ -300487,9 +300906,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       93.8
+81:        Time:        0.001        0.001       94.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2364.004        0.010
+81: Performance:     2256.628        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -300518,21 +300937,21 @@
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 4 NOTEs
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -300547,9 +300966,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.5
+81:        Time:        0.001        0.001       94.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2246.752        0.011
+81: Performance:     2132.431        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 81: 
@@ -300584,15 +301003,15 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 4 NOTEs
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -300607,9 +301026,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.1
+81:        Time:        0.001        0.001       94.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2267.425        0.011
+81: Performance:     2174.583        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 81: 
@@ -300629,13 +301048,13 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: 
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 81:   NVE simulation: will use the initial temperature of 398.997 K for
 81:   determining the Verlet buffer size
 81: 
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -300644,16 +301063,15 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 4 NOTEs
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (859 ms)
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -300670,9 +301088,10 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       94.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2188.488        0.011
+81: Performance:     2163.890        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (773 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -300700,13 +301119,13 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -300726,7 +301145,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1844.489        0.013
+81: Performance:     1845.042        0.013
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -300743,7 +301162,6 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
@@ -300753,13 +301171,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -300777,9 +301196,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.1
+81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2175.351        0.011
+81: Performance:     2166.172        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -300798,8 +301217,8 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: 
 81: Number of degrees of freedom in T-Coupling group System is 27.00
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -300814,7 +301233,6 @@
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   COM removal frequency is set to (5).
@@ -300825,6 +301243,7 @@
 81: 
 81: 
 81: There were 4 NOTEs
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -300842,7 +301261,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       94.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2493.158        0.010
+81: Performance:     2330.909        0.010
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -300863,14 +301282,8 @@
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -300878,8 +301291,6 @@
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 2.
@@ -300889,6 +301300,14 @@
 81: 
 81: 
 81: There were 4 NOTEs
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -300904,9 +301323,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       94.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2341.541        0.010
+81: Performance:     2270.768        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 81: 
@@ -300936,13 +301355,13 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   COM removal frequency is set to (5).
@@ -300968,9 +301387,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.1
+81:        Time:        0.001        0.001       94.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2328.267        0.010
+81: Performance:     2241.846        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 81: 
@@ -300990,8 +301409,8 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: 
 81: Number of degrees of freedom in T-Coupling group System is 27.00
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -301006,8 +301425,6 @@
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 2.
@@ -301016,6 +301433,8 @@
 81:   Consider setting nstcomm to a multiple of 2.
 81: 
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: There were 4 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
@@ -301030,14 +301449,14 @@
 81: 16 steps,      0.0 ps.
 81: 
 81: Writing final coordinates.
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (804 ms)
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       94.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1008.941        0.024
+81: Performance:     2318.628        0.010
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (772 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -301056,7 +301475,6 @@
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: 
-81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -301064,6 +301482,7 @@
 81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -301071,9 +301490,9 @@
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 3 NOTEs
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -301091,7 +301510,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       96.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1759.164        0.014
+81: Performance:     1768.253        0.014
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -301108,7 +301527,6 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
@@ -301117,6 +301535,7 @@
 81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -301124,9 +301543,9 @@
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 3 NOTEs
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -301142,9 +301561,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.4
+81:        Time:        0.001        0.001       94.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2114.136        0.011
+81: Performance:     2068.702        0.012
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -301173,14 +301592,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
@@ -301197,9 +301616,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.3
+81:        Time:        0.001        0.001       94.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1027.793        0.023
+81: Performance:     2357.671        0.010
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -301223,21 +301642,21 @@
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 3 NOTEs
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -301253,9 +301672,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.6
+81:        Time:        0.001        0.001       94.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2263.260        0.011
+81: Performance:     2214.448        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 81: 
@@ -301279,17 +301698,17 @@
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
 81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
 81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
 81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
+81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
 81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
 81: 
@@ -301309,9 +301728,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       95.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2281.701        0.011
+81: Performance:     2241.846        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 81: 
@@ -301331,8 +301750,8 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: 
 81: Number of degrees of freedom in T-Coupling group System is 27.00
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -301341,16 +301760,15 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 3 NOTEs
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (805 ms)
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -301366,11 +301784,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.8
+81:        Time:        0.001        0.001       94.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2232.908        0.011
+81: Performance:     2254.976        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (772 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -301390,6 +301809,12 @@
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -301398,12 +301823,6 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
-81: 
 81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 3 NOTEs
@@ -301422,9 +301841,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       95.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1747.191        0.014
+81: Performance:     1718.916        0.014
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -301441,9 +301860,9 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
 81: 
@@ -301451,14 +301870,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
@@ -301475,9 +301894,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.1
+81:        Time:        0.001        0.001       94.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2048.070        0.012
+81: Performance:     2100.441        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -301496,8 +301915,16 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: 
 81: Number of degrees of freedom in T-Coupling group System is 27.00
+81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
+81: There were 3 NOTEs
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -301506,15 +301933,7 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
-81: 
 81: This run will generate roughly 0 Mb of data
-81: 
-81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -301530,9 +301949,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       95.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2373.110        0.010
+81: Performance:     2302.165        0.010
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -301562,14 +301981,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
@@ -301586,9 +302005,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.3
+81:        Time:        0.001        0.001       95.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2217.636        0.011
+81: Performance:     2249.213        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 81: 
@@ -301610,6 +302029,14 @@
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
+81: There were 3 NOTEs
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -301618,15 +302045,7 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
-81: 
 81: This run will generate roughly 0 Mb of data
-81: 
-81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -301642,9 +302061,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.7
+81:        Time:        0.001        0.001       94.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2183.059        0.011
+81: Performance:     2210.475        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 81: 
@@ -301664,6 +302083,7 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
+81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
@@ -301674,7 +302094,6 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
-81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -301683,8 +302102,6 @@
 81: 
 81: 
 81: There were 3 NOTEs
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (786 ms)
-81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -301700,11 +302117,13 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       94.9
+81:        Time:        0.001        0.001       94.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2281.701        0.011
+81: Performance:     2197.857        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (772 ms)
+81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -301729,8 +302148,6 @@
 81: 
 81: 
 81: 
-81: There were 3 NOTEs
-81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -301740,6 +302157,8 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -301755,9 +302174,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.6
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1711.752        0.014
+81: Performance:     1725.173        0.014
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -301784,13 +302203,13 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -301808,9 +302227,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.9
+81:        Time:        0.001        0.001       95.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1987.288        0.012
+81: Performance:     1997.598        0.012
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -301839,13 +302258,11 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   COM removal frequency is set to (5).
@@ -301856,6 +302273,8 @@
 81: 
 81: 
 81: There were 4 NOTEs
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -301871,9 +302290,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.3
+81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2295.303        0.010
+81: Performance:     2283.393        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -301903,14 +302322,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 100.
@@ -301935,9 +302354,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.5
+81:        Time:        0.001        0.001       95.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2177.658        0.011
+81: Performance:     2173.049        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 81: 
@@ -301957,9 +302376,9 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
 81: 
@@ -301967,14 +302386,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 100.
@@ -302001,7 +302420,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       95.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2205.726        0.011
+81: Performance:     2142.815        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 81: 
@@ -302021,15 +302440,9 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -302037,8 +302450,6 @@
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 100.
@@ -302048,11 +302459,18 @@
 81: 
 81: 
 81: There were 4 NOTEs
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
 81: Using 1 MPI process
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (795 ms)
 81: 
 81: Non-default thread affinity set, disabling internal thread affinity
 81: 
@@ -302064,11 +302482,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.4
+81:        Time:        0.001        0.001       95.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2228.063        0.011
+81: Performance:     2061.089        0.012
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (772 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -302086,7 +302505,6 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
@@ -302096,14 +302514,15 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: Number of degrees of freedom in T-Coupling group System is 27.00
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
@@ -302120,9 +302539,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.2
+81:        Time:        0.001        0.001       96.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1627.634        0.015
+81: Performance:     1712.703        0.014
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -302141,6 +302560,14 @@
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
+81: There were 3 NOTEs
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -302149,15 +302576,7 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
-81: 
 81: This run will generate roughly 0 Mb of data
-81: 
-81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -302173,9 +302592,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.7
+81:        Time:        0.001        0.001       95.8
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1882.822        0.013
+81: Performance:     1963.223        0.012
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -302196,6 +302615,12 @@
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -302204,12 +302629,6 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
-81: 
 81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 3 NOTEs
@@ -302230,7 +302649,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       95.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2215.244        0.011
+81: Performance:     2240.216        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -302250,7 +302669,6 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
@@ -302259,6 +302677,7 @@
 81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -302266,9 +302685,9 @@
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 3 NOTEs
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -302284,9 +302703,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.002       97.4
+81:        Time:        0.001        0.001       95.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:      968.952        0.025
+81: Performance:     2002.794        0.012
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 81: 
@@ -302308,6 +302727,12 @@
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -302316,12 +302741,6 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
-81: 
 81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 3 NOTEs
@@ -302340,7 +302759,7 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.6
+81:        Time:        0.001        0.001       94.1
 81:                  (ns/day)    (hour/ns)
 81: Performance:     2052.847        0.012
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
@@ -302364,6 +302783,14 @@
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
+81: There were 3 NOTEs
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -302372,16 +302799,7 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
 81: This run will generate roughly 0 Mb of data
-81: 
-81: There were 3 NOTEs
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (879 ms)
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -302397,11 +302815,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.7
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2104.747        0.011
+81: Performance:     2086.922        0.012
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (773 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -302429,14 +302848,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
@@ -302453,9 +302872,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.1
+81:        Time:        0.001        0.001       96.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1609.771        0.015
+81: Performance:     1686.910        0.014
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -302476,21 +302895,21 @@
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 3 NOTEs
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -302506,9 +302925,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.002        0.002       97.4
+81:        Time:        0.001        0.001       95.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:      897.000        0.027
+81: Performance:     1890.333        0.013
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -302527,9 +302946,9 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
 81: 
@@ -302537,14 +302956,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
@@ -302561,9 +302980,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.6
+81:        Time:        0.001        0.001       95.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:      982.238        0.024
+81: Performance:     2133.170        0.011
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -302593,14 +303012,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
@@ -302617,9 +303036,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.1
+81:        Time:        0.001        0.001       95.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2093.304        0.011
+81: Performance:     2059.710        0.012
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 81: 
@@ -302641,6 +303060,12 @@
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -302649,12 +303074,6 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
-81: 
 81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 3 NOTEs
@@ -302673,9 +303092,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.5
+81:        Time:        0.001        0.001       95.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1421.129        0.017
+81: Performance:     2041.284        0.012
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 81: 
@@ -302695,8 +303114,8 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: 
 81: Number of degrees of freedom in T-Coupling group System is 27.00
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -302705,16 +303124,15 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 3 NOTEs
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (810 ms)
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -302730,11 +303148,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       95.5
+81:        Time:        0.001        0.001       95.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     2081.985        0.012
+81: Performance:     2065.927        0.012
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (772 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -302752,6 +303171,8 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
+81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -302759,23 +303180,21 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
 81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
 81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
 81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: There were 4 NOTEs
 81: 
-81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
+81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
 81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
 81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
-81: 
-81: There were 4 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -302790,9 +303209,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.9
+81:        Time:        0.001        0.001       98.0
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1363.567        0.018
+81: Performance:     1340.425        0.018
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -302824,14 +303243,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 4 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
@@ -302847,9 +303266,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.7
+81:        Time:        0.001        0.001       97.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1586.964        0.015
+81: Performance:     1548.277        0.016
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -302875,6 +303294,16 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
@@ -302890,16 +303319,6 @@
 81: 
 81: 
 81: There were 5 NOTEs
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -302914,9 +303333,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.4
+81:        Time:        0.001        0.001       97.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1632.810        0.015
+81: Performance:     1687.372        0.014
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -302936,16 +303355,6 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -302968,6 +303377,16 @@
 81: 
 81: 
 81: There were 5 NOTEs
+81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -302984,7 +303403,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       97.1
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1586.555        0.015
+81: Performance:     1661.433        0.014
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 81: 
@@ -303011,16 +303430,6 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
@@ -303036,6 +303445,16 @@
 81: 
 81: 
 81: There were 5 NOTEs
+81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -303050,9 +303469,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.4
+81:        Time:        0.001        0.001       97.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1611.877        0.015
+81: Performance:     1648.099        0.015
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 81: 
@@ -303072,8 +303491,6 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -303081,6 +303498,8 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
@@ -303120,7 +303539,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       97.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1645.458        0.015
+81: Performance:     1611.877        0.015
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (773 ms)
@@ -303148,6 +303567,12 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -303156,15 +303581,9 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
+81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 4 NOTEs
-81: 
-81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -303179,9 +303598,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.9
+81:        Time:        0.001        0.001       97.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1239.307        0.019
+81: Performance:     1294.786        0.019
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -303213,14 +303632,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: There were 4 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
@@ -303236,9 +303655,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.1
+81:        Time:        0.001        0.001       97.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1436.706        0.017
+81: Performance:     1514.031        0.016
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -303264,14 +303683,6 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
-81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
-81: 
-81: There were 4 NOTEs
-81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -303281,6 +303692,14 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
+81: There were 4 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -303295,9 +303714,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.9
+81:        Time:        0.001        0.001       97.5
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1528.683        0.016
+81: Performance:     1634.543        0.015
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -303317,16 +303736,6 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
-81: This run will generate roughly 0 Mb of data
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -303334,6 +303743,8 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
@@ -303341,6 +303752,14 @@
 81: 
 81: 
 81: There were 4 NOTEs
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -303355,9 +303774,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.6
+81:        Time:        0.001        0.001       97.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1599.323        0.015
+81: Performance:     1505.154        0.016
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 81: 
@@ -303392,8 +303811,6 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
@@ -303401,6 +303818,8 @@
 81: 
 81: 
 81: There were 4 NOTEs
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
 81: Using 1 MPI process
@@ -303415,9 +303834,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.5
+81:        Time:        0.001        0.001       97.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1551.787        0.015
+81: Performance:     1500.754        0.016
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 81: 
@@ -303444,22 +303863,22 @@
 81:   determining the Verlet buffer size
 81: 
 81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: There were 4 NOTEs
-81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
-81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
 81: 
 81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: There were 4 NOTEs
+81: 
 81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Can not increase nstlist because an NVE ensemble is used
@@ -303475,12 +303894,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       97.6
+81:        Time:        0.001        0.001       97.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1535.542        0.016
+81: Performance:     1531.724        0.016
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (774 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (773 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -303508,7 +303927,6 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: This run will generate roughly 0 Mb of data
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -303517,6 +303935,7 @@
 81: 
 81: 
 81: There were 3 NOTEs
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -303534,7 +303953,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       96.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1295.059        0.019
+81: Performance:     1310.765        0.018
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -303587,7 +304006,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       96.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1552.569        0.015
+81: Performance:     1565.191        0.015
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -303616,14 +304035,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 2.
@@ -303648,9 +304067,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.1
+81:        Time:        0.001        0.001       96.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1711.752        0.014
+81: Performance:     1650.749        0.015
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -303680,14 +304099,14 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
+81: This run will generate roughly 0 Mb of data
+81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 2.
@@ -303712,9 +304131,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.8
+81:        Time:        0.001        0.001       96.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1546.334        0.016
+81: Performance:     1608.930        0.015
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 81: 
@@ -303736,6 +304155,7 @@
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
 81: 
@@ -303744,7 +304164,6 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
-81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -303776,9 +304195,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.8
+81:        Time:        0.001        0.001       96.9
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1692.936        0.014
+81: Performance:     1497.107        0.016
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 81: 
@@ -303800,22 +304219,12 @@
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
-81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-81: 
-81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
-81: 
-81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
-81: 
-81: Note that mdrun will redetermine rlist based on the actual pair-list setup
-81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
 81:   You might want to consider using PME electrostatics.
 81: 
 81: 
 81: 
-81: This run will generate roughly 0 Mb of data
-81: 
 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 81:   COM removal frequency is set to (5).
 81:   Other settings require a global communication frequency of 2.
@@ -303825,6 +304234,16 @@
 81: 
 81: 
 81: There were 4 NOTEs
+81: 
+81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+81: 
+81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
+81: 
+81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
+81: 
+81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: 
+81: This run will generate roughly 0 Mb of data
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -303840,12 +304259,12 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.9
+81:        Time:        0.001        0.001       96.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1600.986        0.015
+81: Performance:     1600.154        0.015
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (782 ms)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (780 ms)
 81: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -303865,6 +304284,14 @@
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
+81: There were 3 NOTEs
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -303873,15 +304300,7 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
 81: This run will generate roughly 0 Mb of data
-81: 
-81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -303899,7 +304318,7 @@
 81:                Core t (s)   Wall t (s)        (%)
 81:        Time:        0.001        0.001       97.2
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1219.195        0.020
+81: Performance:     1273.376        0.019
 81: 
 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 81:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -303918,14 +304337,6 @@
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
-81: 
-81: There were 3 NOTEs
-81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -303935,6 +304346,14 @@
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
 81: This run will generate roughly 0 Mb of data
+81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
+81: There were 3 NOTEs
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -303950,9 +304369,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.3
+81:        Time:        0.001        0.001       96.4
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1487.348        0.016
+81: Performance:     1456.061        0.016
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
@@ -303973,6 +304392,12 @@
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -303981,12 +304406,6 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
-81: 
 81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 3 NOTEs
@@ -304005,9 +304424,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.7
+81:        Time:        0.001        0.001       96.6
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1669.538        0.014
+81: Performance:     1652.077        0.015
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 81: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
@@ -304027,7 +304446,6 @@
 81: Generated 330891 of the 330891 1-4 parameter combinations
 81: 
 81: Excluding 2 bonded neighbours molecule type 'SOL'
-81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
@@ -304036,6 +304454,7 @@
 81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
+81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 81:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -304061,9 +304480,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.8
+81:        Time:        0.001        0.001       96.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1578.425        0.015
+81: Performance:     1532.867        0.016
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 81: 
@@ -304085,6 +304504,12 @@
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -304093,12 +304518,6 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
-81: 
 81: This run will generate roughly 0 Mb of data
 81: 
 81: There were 3 NOTEs
@@ -304117,9 +304536,9 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.8
+81:        Time:        0.001        0.001       96.7
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1520.008        0.016
+81: Performance:     1479.134        0.016
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 81: 
@@ -304141,6 +304560,14 @@
 81: Excluding 2 bonded neighbours molecule type 'SOL'
 81: Number of degrees of freedom in T-Coupling group System is 27.00
 81: 
+81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+81:   You are using a plain Coulomb cut-off, which might produce artifacts.
+81:   You might want to consider using PME electrostatics.
+81: 
+81: 
+81: 
+81: There were 3 NOTEs
+81: 
 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 81: 
 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -304149,16 +304576,7 @@
 81: 
 81: Note that mdrun will redetermine rlist based on the actual pair-list setup
 81: 
-81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-81:   You are using a plain Coulomb cut-off, which might produce artifacts.
-81:   You might want to consider using PME electrostatics.
-81: 
-81: 
-81: 
 81: This run will generate roughly 0 Mb of data
-81: 
-81: There were 3 NOTEs
-81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (812 ms)
 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 81: 
@@ -304174,17 +304592,18 @@
 81: Writing final coordinates.
 81: 
 81:                Core t (s)   Wall t (s)        (%)
-81:        Time:        0.001        0.001       96.8
+81:        Time:        0.001        0.001       96.3
 81:                  (ns/day)    (hour/ns)
-81: Performance:     1575.197        0.015
+81: Performance:     1503.317        0.016
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (11163 ms total)
+81: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (776 ms)
+81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10111 ms total)
 81: 
 81: [----------] Global test environment tear-down
-81: [==========] 13 tests from 1 test suite ran. (11167 ms total)
+81: [==========] 13 tests from 1 test suite ran. (10121 ms total)
 81: [  PASSED  ] 13 tests.
-81/89 Test #81: MdrunCoordinationConstraintsTests1Rank .......   Passed   11.45 sec
+81/89 Test #81: MdrunCoordinationConstraintsTests1Rank .......   Passed   10.31 sec
 test 82
       Start 82: MdrunCoordinationConstraintsTests2Ranks
 
@@ -304211,12 +304630,6 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: Number of degrees of freedom in T-Coupling group System is 27.00
-82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-82:   NVE simulation: will use the initial temperature of 398.997 K for
-82:   determining the Verlet buffer size
-82: 
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
@@ -304226,14 +304639,20 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: Number of degrees of freedom in T-Coupling group System is 27.00
+82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+82:   NVE simulation: will use the initial temperature of 398.997 K for
+82:   determining the Verlet buffer size
+82: 
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -304251,18 +304670,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.4%.
+82:  Average load imbalance: 1.3%.
 82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.8%.
+82:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 82: 
 82: 
-82: NOTE: 30 % of the run time was spent communicating energies,
+82: NOTE: 26 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      192.2
+82:        Time:        0.002        0.001      192.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1093.079        0.022
+82: Performance:     1292.477        0.019
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -304286,6 +304705,12 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
+82:   You are using a plain Coulomb cut-off, which might produce artifacts.
+82:   You might want to consider using PME electrostatics.
+82: 
+82: 
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -304294,12 +304719,6 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
-82:   You are using a plain Coulomb cut-off, which might produce artifacts.
-82:   You might want to consider using PME electrostatics.
-82: 
-82: 
-82: 
 82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 4 NOTEs
@@ -304319,23 +304738,23 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.7%.
-82:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+82:  Average load imbalance: 2.0%.
+82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.1%.
 82: 
 82: 
-82: NOTE: 29 % of the run time was spent communicating energies,
+82: NOTE: 28 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.9
+82:        Time:        0.002        0.001      191.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1452.114        0.017
+82: Performance:     1459.510        0.016
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     13 time    0.013         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Last energy frame read 16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -304360,20 +304779,12 @@
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 4.
@@ -304383,6 +304794,14 @@
 82: 
 82: 
 82: There were 5 NOTEs
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -304399,25 +304818,27 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.4%.
-82:  The balanceable part of the MD step is 14%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+82:  Average load imbalance: 4.0%.
+82:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.6%.
 82: 
 82: 
-82: NOTE: 51 % of the run time was spent in domain decomposition,
-82:       2 % of the run time was spent in pair search,
+82: NOTE: 11 % of the run time was spent in domain decomposition,
+82:       4 % of the run time was spent in pair search,
 82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
-82: NOTE: 15 % of the run time was spent communicating energies,
+82: NOTE: 26 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      194.3
+82:        Time:        0.002        0.001      190.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:      846.817        0.028
+82: Performance:     1702.527        0.014
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -304428,21 +304849,19 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 330891 of the 330891 non-bonded parameter combinations
+82: Generated 330891 of the 330891 non-bonded parameter combinations
 82: Generating 1-4 interactions: fudge = 0.5
 82: 
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   NVE simulation: will use the initial temperature of 398.997 K for
 82:   determining the Verlet buffer size
 82: 
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -304451,13 +304870,13 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -304469,8 +304888,6 @@
 82: 
 82: There were 5 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
 82: 
@@ -304486,19 +304903,25 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.2%.
-82:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+82:  Average load imbalance: 2.4%.
+82:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 82: 
 82: 
-82: NOTE: 27 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent in domain decomposition,
+82:       4 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
+82: 
+82: NOTE: 28 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.6
+82:        Time:        0.002        0.001      189.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1676.352        0.014
+82: Performance:     1714.849        0.014
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
@@ -304524,21 +304947,11 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -304549,8 +304962,16 @@
 82: 
 82: 
 82: There were 5 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -304567,18 +304988,24 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.3%.
+82:  Average load imbalance: 1.0%.
 82:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+82:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 82: 
 82: 
-82: NOTE: 28 % of the run time was spent communicating energies,
+82: NOTE: 11 % of the run time was spent in domain decomposition,
+82:       4 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
+82: 
+82: NOTE: 27 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.4
+82:        Time:        0.002        0.001      189.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1688.065        0.014
+82: Performance:     1727.108        0.014
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
 82: 
@@ -304613,14 +305040,13 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 100.
@@ -304630,9 +305056,7 @@
 82: 
 82: 
 82: There were 5 NOTEs
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (851 ms)
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -304649,20 +305073,27 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.5%.
+82:  Average load imbalance: 1.7%.
 82:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+82: 
 82: 
+82: NOTE: 10 % of the run time was spent in domain decomposition,
+82:       4 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
 82: NOTE: 27 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.5
+82:        Time:        0.002        0.001      190.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1680.009        0.014
+82: Performance:     1637.585        0.015
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (806 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
@@ -304695,14 +305126,14 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -304720,18 +305151,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.9%.
-82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+82:  Average load imbalance: 0.9%.
+82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 82: 
 82: 
 82: NOTE: 26 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.4
+82:        Time:        0.002        0.001      192.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1150.223        0.021
+82: Performance:     1222.461        0.020
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -304763,15 +305194,15 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 4 NOTEs
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -304788,23 +305219,27 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.6%.
-82:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.3%.
+82:  Average load imbalance: 1.3%.
+82:  The balanceable part of the MD step is 53%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.7%.
+82: 
 82: 
+82: NOTE: 13 % of the run time was spent in domain decomposition,
+82:       3 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
 82: NOTE: 26 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.4
+82:        Time:        0.002        0.001      191.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1434.531        0.017
+82: Performance:     1432.197        0.017
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -304820,13 +305255,13 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   NVE simulation: will use the initial temperature of 398.997 K for
 82:   determining the Verlet buffer size
 82: 
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -304835,18 +305270,16 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 4 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+82: 
+82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
 82: 
@@ -304862,21 +305295,27 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.5%.
-82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+82:  Average load imbalance: 1.4%.
+82:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 82: 
 82: 
+82: NOTE: 10 % of the run time was spent in domain decomposition,
+82:       4 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
+82: 
 82: NOTE: 29 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.7
+82:        Time:        0.002        0.001      189.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1566.983        0.015
+82: Performance:     1687.834        0.014
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -304908,14 +305347,14 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -304933,12 +305372,10 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.4%.
-82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  Average load imbalance: 0.9%.
+82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: 
 82: NOTE: 32 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
@@ -304946,9 +305383,11 @@
 82:                Core t (s)   Wall t (s)        (%)
 82:        Time:        0.002        0.001      189.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1523.391        0.016
+82: Performance:     1620.782        0.015
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -304966,13 +305405,13 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   NVE simulation: will use the initial temperature of 398.997 K for
 82:   determining the Verlet buffer size
 82: 
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -304981,13 +305420,13 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -305006,22 +305445,22 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.5%.
-82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+82:  Average load imbalance: 1.3%.
+82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 82: 
 82: 
 82: NOTE: 32 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.8
+82:        Time:        0.002        0.001      190.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1527.168        0.016
+82: Performance:     1549.055        0.015
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305039,13 +305478,21 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
 82:   NVE simulation: will use the initial temperature of 398.997 K for
 82:   determining the Verlet buffer size
 82: 
+82: 
+82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
+82:   You are using a plain Coulomb cut-off, which might produce artifacts.
+82:   You might want to consider using PME electrostatics.
+82: 
+82: 
+82: 
+82: There were 4 NOTEs
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -305054,15 +305501,7 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: 
-82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]:
-82:   You are using a plain Coulomb cut-off, which might produce artifacts.
-82:   You might want to consider using PME electrostatics.
-82: 
-82: 
 82: This run will generate roughly 0 Mb of data
-82: 
-82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -305073,29 +305512,33 @@
 82: 
 82: starting mdrun 'spc2'
 82: 16 steps,      0.0 ps.
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: 
 82: Writing final coordinates.
 82: 
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.2%.
-82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  Average load imbalance: 0.5%.
+82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 82: 
 82: 
-82: NOTE: 37 % of the run time was spent communicating energies,
+82: NOTE: 13 % of the run time was spent in domain decomposition,
+82:       3 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
+82: 
+82: NOTE: 31 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      191.8
+82:        Time:        0.002        0.001      190.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1102.074        0.022
+82: Performance:     1523.768        0.016
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (824 ms)
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (763 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
@@ -305113,12 +305556,6 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: Number of degrees of freedom in T-Coupling group System is 27.00
-82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
-82:   NVE simulation: will use the initial temperature of 398.997 K for
-82:   determining the Verlet buffer size
-82: 
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
@@ -305128,14 +305565,20 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: Number of degrees of freedom in T-Coupling group System is 27.00
+82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
+82:   NVE simulation: will use the initial temperature of 398.997 K for
+82:   determining the Verlet buffer size
+82: 
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -305153,18 +305596,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.7%.
-82:  The balanceable part of the MD step is 44%, load imbalance is computed from this.
+82:  Average load imbalance: 0.6%.
+82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
 82:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 82: 
 82: 
-82: NOTE: 27 % of the run time was spent communicating energies,
+82: NOTE: 26 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      192.9
+82:        Time:        0.002        0.001      191.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:      990.847        0.024
+82: Performance:     1287.077        0.019
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305188,14 +305631,6 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
-82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
-82:   You are using a plain Coulomb cut-off, which might produce artifacts.
-82:   You might want to consider using PME electrostatics.
-82: 
-82: 
-82: 
-82: There were 4 NOTEs
-82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -305204,6 +305639,14 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
+82:   You are using a plain Coulomb cut-off, which might produce artifacts.
+82:   You might want to consider using PME electrostatics.
+82: 
+82: 
+82: 
+82: There were 4 NOTEs
+82: 
 82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -305221,9 +305664,9 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 2.0%.
-82:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 1.0%.
+82:  Average load imbalance: 1.0%.
+82:  The balanceable part of the MD step is 52%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 82: 
 82: 
 82: NOTE: 10 % of the run time was spent in domain decomposition,
@@ -305234,14 +305677,14 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.1
+82:        Time:        0.002        0.001      190.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1342.177        0.018
+82: Performance:     1491.489        0.016
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -305264,14 +305707,6 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
@@ -305280,6 +305715,14 @@
 82: 
 82: There were 4 NOTEs
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
 82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -305297,23 +305740,27 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.9%.
+82:  Average load imbalance: 2.1%.
 82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+82:  Part of the total run time spent waiting due to load imbalance: 1.0%.
 82: 
 82: 
-82: NOTE: 29 % of the run time was spent communicating energies,
+82: NOTE: 10 % of the run time was spent in domain decomposition,
+82:       4 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
+82: 
+82: NOTE: 28 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.7
+82:        Time:        0.002        0.001      190.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1568.978        0.015
+82: Performance:     1631.297        0.015
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
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Reading energy frame      2 time    0.008         
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Reading energy frame      2 time    0.008         
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Reading energy frame      3 time    0.012         
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Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
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Reading energy frame     11 time    0.011         
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Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
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Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      3 time    0.003         
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Reading energy frame      2 time    0.008         
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Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
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Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      9 time    0.009         
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Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -305330,13 +305777,21 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   NVE simulation: will use the initial temperature of 398.997 K for
 82:   determining the Verlet buffer size
 82: 
+82: 
+82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
+82:   You are using a plain Coulomb cut-off, which might produce artifacts.
+82:   You might want to consider using PME electrostatics.
+82: 
+82: 
+82: 
+82: There were 4 NOTEs
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -305345,15 +305800,7 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
-82:   You are using a plain Coulomb cut-off, which might produce artifacts.
-82:   You might want to consider using PME electrostatics.
-82: 
-82: 
-82: 
 82: This run will generate roughly 0 Mb of data
-82: 
-82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -305364,28 +305811,32 @@
 82: 
 82: starting mdrun 'spc2'
 82: 16 steps,      0.0 ps.
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: 
 82: Writing final coordinates.
 82: 
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.9%.
-82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.4%.
+82:  Average load imbalance: 0.2%.
+82:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+82: 
 82: 
+82: NOTE: 10 % of the run time was spent in domain decomposition,
+82:       3 % of the run time was spent in pair search,
+82:       you might want to increase nstlist (this has no effect on accuracy)
 82: 
-82: NOTE: 48 % of the run time was spent communicating energies,
+82: NOTE: 31 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.018        0.009      198.8
+82:        Time:        0.002        0.001      190.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:      160.263        0.150
+82: Performance:     1540.148        0.016
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305403,13 +305854,13 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   NVE simulation: will use the initial temperature of 398.997 K for
 82:   determining the Verlet buffer size
 82: 
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -305418,13 +305869,13 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -305443,22 +305894,22 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.4%.
-82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  Average load imbalance: 0.2%.
+82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.1%.
 82: 
 82: 
 82: NOTE: 32 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.8
+82:        Time:        0.002        0.001      190.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1534.586        0.016
+82: Performance:     1514.776        0.016
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305476,13 +305927,13 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   NVE simulation: will use the initial temperature of 398.997 K for
 82:   determining the Verlet buffer size
 82: 
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -305491,15 +305942,15 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 4 NOTEs
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -305516,23 +305967,23 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.9%.
-82:  The balanceable part of the MD step is 46%, load imbalance is computed from this.
+82:  Average load imbalance: 1.0%.
+82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
 82:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 82: 
 82: 
-82: NOTE: 32 % of the run time was spent communicating energies,
+82: NOTE: 31 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.6
+82:        Time:        0.002        0.001      190.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1533.821        0.016
+82: Performance:     1517.388        0.016
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (869 ms)
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (764 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
@@ -305552,6 +306003,7 @@
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -305560,13 +306012,12 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
+82: This run will generate roughly 0 Mb of data
+82: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -305583,13 +306034,13 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.7
+82:        Time:        0.002        0.001      192.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1327.571        0.018
+82: Performance:     1313.559        0.018
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305606,15 +306057,9 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -305622,12 +306067,16 @@
 82: 
 82: 
 82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
 82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
 82: Using 2 MPI processes
@@ -305645,12 +306094,14 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.4
+82:        Time:        0.002        0.001      190.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1558.657        0.015
+82: Performance:     1543.622        0.016
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -305668,21 +306119,11 @@
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -305693,9 +306134,17 @@
 82: 
 82: 
 82: There were 4 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
 82: Using 2 MPI processes
@@ -305715,10 +306164,12 @@
 82:                Core t (s)   Wall t (s)        (%)
 82:        Time:        0.002        0.001      189.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1755.405        0.014
+82: Performance:     1763.192        0.014
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -305745,13 +306196,13 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -305780,13 +306231,13 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.2
+82:        Time:        0.002        0.001      189.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1660.314        0.014
+82: Performance:     1696.432        0.014
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305814,13 +306265,13 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -305849,13 +306300,13 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.9
+82:        Time:        0.002        0.001      189.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1653.629        0.015
+82: Performance:     1688.296        0.014
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305873,8 +306324,8 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 27.00
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -305883,13 +306334,13 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -305918,14 +306369,14 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.3
+82:        Time:        0.002        0.001      189.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1670.217        0.014
+82: Performance:     1701.117        0.014
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (827 ms)
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (765 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
@@ -305945,6 +306396,12 @@
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
+82:   You are using a plain Coulomb cut-off, which might produce artifacts.
+82:   You might want to consider using PME electrostatics.
+82: 
+82: 
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -305953,12 +306410,6 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
-82:   You are using a plain Coulomb cut-off, which might produce artifacts.
-82:   You might want to consider using PME electrostatics.
-82: 
-82: 
-82: 
 82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
@@ -305980,9 +306431,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.3
+82:        Time:        0.002        0.001      191.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1248.980        0.019
+82: Performance:     1273.376        0.019
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -305999,8 +306450,16 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 27.00
+82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
+82:   You are using a plain Coulomb cut-off, which might produce artifacts.
+82:   You might want to consider using PME electrostatics.
+82: 
+82: 
+82: 
+82: There were 3 NOTEs
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -306009,18 +306468,8 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
-82:   You are using a plain Coulomb cut-off, which might produce artifacts.
-82:   You might want to consider using PME electrostatics.
-82: 
-82: 
-82: 
 82: This run will generate roughly 0 Mb of data
-82: 
-82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
 82: Using 2 MPI processes
@@ -306034,16 +306483,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 10 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.1
+82:        Time:        0.002        0.001      190.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1473.121        0.016
+82: Performance:     1478.070        0.016
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -306060,20 +306511,20 @@
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
+82:   You are using a plain Coulomb cut-off, which might produce artifacts.
+82:   You might want to consider using PME electrostatics.
 82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
 82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
 82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
-82:   You are using a plain Coulomb cut-off, which might produce artifacts.
-82:   You might want to consider using PME electrostatics.
+82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
 82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
 82: This run will generate roughly 0 Mb of data
 82: 
@@ -306089,18 +306540,21 @@
 82: 
 82: starting mdrun 'spc2'
 82: 16 steps,      0.0 ps.
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      193.5
+82:        Time:        0.002        0.001      189.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:      808.477        0.030
+82: Performance:     1709.614        0.014
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -306118,8 +306572,8 @@
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
 82: 
@@ -306127,17 +306581,15 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -306152,15 +306604,17 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 9 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.4
+82:        Time:        0.002        0.001      189.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1551.787        0.015
+82: Performance:     1624.843        0.015
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -306179,14 +306633,8 @@
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -306194,9 +306642,15 @@
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -306208,17 +306662,20 @@
 82: 
 82: starting mdrun 'spc2'
 82: 16 steps,      0.0 ps.
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      193.5
+82:        Time:        0.002        0.001      189.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:      826.703        0.029
+82: Performance:     1558.066        0.015
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -306236,7 +306693,6 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
@@ -306246,18 +306702,16 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: Number of degrees of freedom in T-Coupling group System is 27.00
+82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (896 ms)
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -306272,15 +306726,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.9
+82:        Time:        0.002        0.001      189.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1567.581        0.015
+82: Performance:     1617.803        0.015
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (764 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -306308,13 +306765,13 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -306331,10 +306788,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      193.9
+82:        Time:        0.002        0.001      191.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:      705.317        0.034
+82: Performance:     1317.211        0.018
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -306351,7 +306811,6 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
@@ -306361,13 +306820,14 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -306383,19 +306843,19 @@
 82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
-82: NOTE: 6 % of the run time was spent communicating energies,
+82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.002      100.6
+82:        Time:        0.002        0.001      190.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:      796.869        0.030
+82: Performance:     1493.658        0.016
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -306411,9 +306871,9 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
 82: 
@@ -306421,18 +306881,16 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
 82: Using 2 MPI processes
@@ -306446,16 +306904,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      188.9
+82:        Time:        0.002        0.001      189.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1658.302        0.014
+82: Performance:     1713.894        0.014
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -306474,6 +306934,12 @@
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
+82:   You are using a plain Coulomb cut-off, which might produce artifacts.
+82:   You might want to consider using PME electrostatics.
+82: 
+82: 
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -306482,17 +306948,9 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
-82:   You are using a plain Coulomb cut-off, which might produce artifacts.
-82:   You might want to consider using PME electrostatics.
-82: 
-82: 
-82: 
 82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -306511,10 +306969,12 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.3
+82:        Time:        0.002        0.001      189.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1565.390        0.015
+82: Performance:     1600.778        0.015
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -306533,8 +306993,8 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 27.00
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -306543,15 +307003,15 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -306563,20 +307023,19 @@
 82: 
 82: starting mdrun 'spc2'
 82: 16 steps,      0.0 ps.
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 49 % of the run time was spent in domain decomposition,
-82:       1 % of the run time was spent in pair search,
-82:       you might want to increase nstlist (this has no effect on accuracy)
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      193.9
+82:        Time:        0.002        0.001      189.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:      748.235        0.032
+82: Performance:     1596.422        0.015
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
@@ -306597,6 +307056,14 @@
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
+82:   You are using a plain Coulomb cut-off, which might produce artifacts.
+82:   You might want to consider using PME electrostatics.
+82: 
+82: 
+82: 
+82: There were 3 NOTEs
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -306605,18 +307072,7 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]:
-82:   You are using a plain Coulomb cut-off, which might produce artifacts.
-82:   You might want to consider using PME electrostatics.
-82: 
-82: 
 82: This run will generate roughly 0 Mb of data
-82: 
-82: There were 3 NOTEs
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (918 ms)
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -306635,11 +307091,14 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      189.3
+82:        Time:        0.002        0.001      189.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1520.008        0.016
+82: Performance:     1583.293        0.015
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (767 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -306658,14 +307117,8 @@
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -306673,9 +307126,15 @@
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -306694,9 +307153,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.0
+82:        Time:        0.002        0.001      192.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1260.866        0.019
+82: Performance:     1264.490        0.019
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -306723,14 +307182,14 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
@@ -306750,14 +307209,14 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.3
+82:        Time:        0.002        0.001      191.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1459.683        0.016
+82: Performance:     1464.716        0.016
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -306775,21 +307234,11 @@
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
-82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -306800,6 +307249,16 @@
 82: 
 82: 
 82: There were 4 NOTEs
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -306815,12 +307274,14 @@
 82: Writing final coordinates.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      195.5
+82:        Time:        0.002        0.001      190.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      668.685        0.036
+82: Performance:     1670.217        0.014
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.004         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -306831,15 +307292,12 @@
 82:   nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider
 82:   setting nstcomm equal to nstcalcenergy for less overhead
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Generated 330891 of the 330891 non-bonded parameter combinations
+82: Generated 330891 of the 330891 non-bonded parameter combinations
 82: Generating 1-4 interactions: fudge = 0.5
 82: 
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
@@ -306848,6 +307306,7 @@
 82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -306879,15 +307338,15 @@
 82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.005        0.002      195.2
+82:        Time:        0.002        0.001      190.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      616.398        0.039
+82: Performance:     1628.494        0.015
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -306915,13 +307374,13 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -306933,8 +307392,6 @@
 82: 
 82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
 82: Using 2 MPI processes
@@ -306949,10 +307406,12 @@
 82: Writing final coordinates.
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.0
+82:        Time:        0.002        0.001      190.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1559.644        0.015
+82: Performance:     1638.020        0.015
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
@@ -306972,22 +307431,14 @@
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
+82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -306998,6 +307449,14 @@
 82: 
 82: 
 82: There were 4 NOTEs
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -307011,16 +307470,16 @@
 82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (939 ms)
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.004        0.002      193.5
+82:        Time:        0.002        0.001      190.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      790.428        0.030
+82: Performance:     1638.674        0.015
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (768 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -307048,14 +307507,14 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
@@ -307071,10 +307530,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.006        0.003      195.6
+82:        Time:        0.002        0.001      192.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:      499.238        0.048
+82: Performance:     1257.392        0.019
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -307092,7 +307554,6 @@
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -307100,6 +307561,7 @@
 82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -307107,10 +307569,9 @@
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -307125,17 +307586,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.9
+82:        Time:        0.002        0.001      191.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1411.038        0.017
+82: Performance:     1397.277        0.017
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -307152,7 +307614,6 @@
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -307160,6 +307621,7 @@
 82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -307167,13 +307629,11 @@
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
+82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
 82: Using 2 MPI processes
 82: 
@@ -307190,12 +307650,14 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.9
+82:        Time:        0.002        0.001      190.3
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1494.746        0.016
+82: Performance:     1576.204        0.015
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -307222,18 +307684,16 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
-82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraOpened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-82: ints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
 82: Using 2 MPI processes
@@ -307247,15 +307707,17 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.4
+82:        Time:        0.002        0.001      190.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1442.762        0.017
+82: Performance:     1532.486        0.016
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -307283,17 +307745,15 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -307308,14 +307768,16 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.1
+82:        Time:        0.002        0.001      191.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1492.030        0.016
+82: Performance:     1514.404        0.016
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
@@ -307334,8 +307796,8 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 27.00
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -307344,13 +307806,13 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -307371,14 +307833,14 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.5
+82:        Time:        0.002        0.001      190.7
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1469.432        0.016
+82: Performance:     1523.956        0.016
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1195 ms)
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (768 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -307396,8 +307858,8 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 27.00
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -307406,14 +307868,14 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
@@ -307433,9 +307895,9 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      192.0
+82:        Time:        0.002        0.001      193.1
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1216.787        0.020
+82: Performance:     1227.944        0.020
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -307452,7 +307914,6 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
@@ -307461,6 +307922,7 @@
 82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -307468,13 +307930,11 @@
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
+82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
 82: Using 2 MPI processes
 82: 
@@ -307487,16 +307947,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      191.2
+82:        Time:        0.002        0.001      191.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1397.594        0.017
+82: Performance:     1383.937        0.017
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -307513,7 +307975,6 @@
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -307522,14 +307983,15 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: Number of degrees of freedom in T-Coupling group System is 27.00
+82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
@@ -307542,18 +308004,21 @@
 82: 
 82: starting mdrun 'spc2'
 82: 16 steps,      0.0 ps.
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 7 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.018        0.009      198.9
+82:        Time:        0.002        0.001      190.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      159.211        0.151
+82: Performance:     1589.831        0.015
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -307572,6 +308037,14 @@
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
+82:   You are using a plain Coulomb cut-off, which might produce artifacts.
+82:   You might want to consider using PME electrostatics.
+82: 
+82: 
+82: 
+82: There were 3 NOTEs
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -307580,17 +308053,7 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
-82:   You are using a plain Coulomb cut-off, which might produce artifacts.
-82:   You might want to consider using PME electrostatics.
-82: 
-82: 
-82: 
 82: This run will generate roughly 0 Mb of data
-82: 
-82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -307605,14 +308068,16 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 8 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
 82:        Time:        0.002        0.001      191.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1443.776        0.017
+82: Performance:     1530.392        0.016
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
@@ -307633,6 +308098,14 @@
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
+82:   You are using a plain Coulomb cut-off, which might produce artifacts.
+82:   You might want to consider using PME electrostatics.
+82: 
+82: 
+82: 
+82: There were 3 NOTEs
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -307641,15 +308114,7 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
-82:   You are using a plain Coulomb cut-off, which might produce artifacts.
-82:   You might want to consider using PME electrostatics.
-82: 
-82: 
-82: 
 82: This run will generate roughly 0 Mb of data
-82: 
-82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -307668,13 +308133,13 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      190.9
+82:        Time:        0.002        0.001      190.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1454.342        0.017
+82: Performance:     1475.945        0.016
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -307694,6 +308159,12 @@
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
+82:   You are using a plain Coulomb cut-off, which might produce artifacts.
+82:   You might want to consider using PME electrostatics.
+82: 
+82: 
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -307702,15 +308173,9 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]:
-82:   You are using a plain Coulomb cut-off, which might produce artifacts.
-82:   You might want to consider using PME electrostatics.
-82: 
-82: 
+82: There were 3 NOTEs
 82: 
 82: This run will generate roughly 0 Mb of data
-82: 
-82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -307725,18 +308190,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
 82:        Time:        0.002        0.001      191.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1442.424        0.017
+82: Performance:     1518.884        0.016
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1688 ms)
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (771 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -307761,6 +308226,12 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
+82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
+82:   You are using a plain Coulomb cut-off, which might produce artifacts.
+82:   You might want to consider using PME electrostatics.
+82: 
+82: 
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -307769,12 +308240,6 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
-82:   You are using a plain Coulomb cut-off, which might produce artifacts.
-82:   You might want to consider using PME electrostatics.
-82: 
-82: 
-82: 
 82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 4 NOTEs
@@ -307794,18 +308259,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.6%.
-82:  The balanceable part of the MD step is 3%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.0%.
+82:  Average load imbalance: 0.3%.
+82:  The balanceable part of the MD step is 58%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.2%.
 82: 
 82: 
-82: NOTE: 27 % of the run time was spent communicating energies,
+82: NOTE: 9 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.041        0.029      143.2
+82:        Time:        0.003        0.002      188.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:       51.198        0.469
+82: Performance:      909.783        0.026
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -307823,12 +308288,6 @@
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 27.00
-82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
-82:   NVE simulation: will use the initial temperature of 398.997 K for
-82:   determining the Verlet buffer size
-82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -307836,6 +308295,11 @@
 82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: Number of degrees of freedom in T-Coupling group System is 27.00
+82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
+82:   NVE simulation: will use the initial temperature of 398.997 K for
+82:   determining the Verlet buffer size
 82: 
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -307843,12 +308307,11 @@
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 4 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+82: 
+82: This run will generate roughly 0 Mb of data
+82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
 82: 
@@ -307864,21 +308327,23 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.9%.
+82:  Average load imbalance: 1.2%.
 82:  The balanceable part of the MD step is 61%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  Part of the total run time spent waiting due to load imbalance: 0.7%.
 82: 
 82: 
 82: NOTE: 10 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      188.8
+82:        Time:        0.003        0.001      187.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1012.922        0.024
+82: Performance:     1054.355        0.023
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: 
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      2 time    0.002         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.002         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -307894,6 +308359,8 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
+82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
@@ -307901,22 +308368,12 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
-82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 4.
@@ -307926,7 +308383,14 @@
 82: 
 82: 
 82: There were 5 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -307943,22 +308407,23 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.8%.
+82:  Average load imbalance: 0.5%.
 82:  The balanceable part of the MD step is 51%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+82:  Part of the total run time spent waiting due to load imbalance: 0.3%.
 82: 
 82: 
 82: NOTE: 6 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      187.4
+82:        Time:        0.002        0.001      186.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1155.942        0.021
+82: Performance:     1181.209        0.020
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -307990,14 +308455,14 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 100.
@@ -308007,7 +308472,6 @@
 82: 
 82: 
 82: There were 5 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -308024,18 +308488,19 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.9%.
-82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
+82:  Average load imbalance: 1.0%.
+82:  The balanceable part of the MD step is 45%, load imbalance is computed from this.
 82:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 82: 
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      186.6
+82:        Time:        0.002        0.001      184.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1137.901        0.021
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
+82: Performance:     1131.214        0.021
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -308074,11 +308539,11 @@
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   COM removal frequency is set to (5).
-82:   Other settings require a global communication frequency of 100.
+82:   Other setting
+82: This run will generate roughly 0 Mb of data
+82: s require a global communication frequency of 100.
 82:   Note that this will require additional global communication steps,
 82:   which will reduce performance when using multiple ranks.
 82:   Consider setting nstcomm to a multiple of 100.
@@ -308101,19 +308566,19 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.3%.
-82:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  Average load imbalance: 1.0%.
+82:  The balanceable part of the MD step is 47%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 82: 
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      186.4
+82:        Time:        0.002        0.001      185.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1122.250        0.021
+82: Performance:     1091.917        0.022
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -308133,11 +308598,11 @@
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
-82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   NVE simulation: will use the initial temperature of 398.997 K for
 82:   determining the Verlet buffer size
 82: 
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
@@ -308152,8 +308617,6 @@
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 100.
@@ -308163,6 +308626,8 @@
 82: 
 82: 
 82: There were 5 NOTEs
+82: 
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
@@ -308179,20 +308644,20 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.3%.
-82:  The balanceable part of the MD step is 48%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  Average load imbalance: 1.0%.
+82:  The balanceable part of the MD step is 49%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 82: 
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.002        0.001      186.4
+82:        Time:        0.002        0.001      185.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1125.839        0.021
+82: Performance:     1126.560        0.021
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1912 ms)
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (775 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -308225,13 +308690,13 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -308250,15 +308715,18 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.4%.
-82:  The balanceable part of the MD step is 9%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.0%.
+82:  Average load imbalance: 0.8%.
+82:  The balanceable part of the MD step is 60%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 82: 
 82: 
+82: NOTE: 9 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.013        0.007      197.1
+82:        Time:        0.003        0.002      188.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:      220.379        0.109
+82: Performance:      885.652        0.027
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -308275,12 +308743,6 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: Number of degrees of freedom in T-Coupling group System is 27.00
-82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
-82:   NVE simulation: will use the initial temperature of 398.997 K for
-82:   determining the Verlet buffer size
-82: 
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: 
@@ -308290,13 +308752,19 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: Number of degrees of freedom in T-Coupling group System is 27.00
+82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
+82:   NVE simulation: will use the initial temperature of 398.997 K for
+82:   determining the Verlet buffer size
+82: 
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -308311,14 +308779,12 @@
 82: 16 steps,      0.0 ps.
 82: 
 82: Writing final coordinates.
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: 
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.0%.
-82:  The balanceable part of the MD step is 59%, load imbalance is computed from this.
+82:  Average load imbalance: 1.1%.
+82:  The balanceable part of the MD step is 61%, load imbalance is computed from this.
 82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
 82: 
 82: 
@@ -308326,12 +308792,14 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      188.5
+82:        Time:        0.003        0.002      187.8
 82:                  (ns/day)    (hour/ns)
-82: Performance:      984.042        0.024
+82: Performance:      952.694        0.025
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: 
Reading energy frame      0 time    0.000         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -308341,8 +308809,8 @@
 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   Setting nstcalcenergy (100) equal to nstenergy (4)
 82: 
-82: Generated 330891 of the 330891 non-bonded parameter combinations
 82: Generating 1-4 interactions: fudge = 0.5
+82: Generated 330891 of the 330891 non-bonded parameter combinations
 82: 
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
@@ -308362,14 +308830,14 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -308387,23 +308855,23 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.9%.
-82:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.5%.
+82:  Average load imbalance: 1.4%.
+82:  The balanceable part of the MD step is 56%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.8%.
 82: 
 82: 
-82: NOTE: 10 % of the run time was spent communicating energies,
+82: NOTE: 9 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      188.4
+82:        Time:        0.003        0.001      186.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1013.422        0.024
+82: Performance:     1046.296        0.023
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -308435,14 +308903,14 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Can not increase nstlist because an NVE ensemble is used
@@ -308460,19 +308928,22 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.1%.
-82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.6%.
+82:  Average load imbalance: 0.4%.
+82:  The balanceable part of the MD step is 57%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.2%.
+82: 
 82: 
+82: NOTE: 9 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.007        0.004      194.7
+82:        Time:        0.003        0.002      186.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      419.330        0.057
+82: Performance:      965.156        0.025
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -308505,18 +308976,16 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 4 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: Can not increase nstlist because an NVE ensemble is used
 82: Using 2 MPI processes
 82: 
@@ -308532,20 +309001,22 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 1.7%.
-82:  The balanceable part of the MD step is 55%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.9%.
+82:  Average load imbalance: 0.8%.
+82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.4%.
 82: 
 82: 
-82: NOTE: 10 % of the run time was spent communicating energies,
+82: NOTE: 9 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      187.7
+82:        Time:        0.003        0.001      186.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      993.804        0.024
+82: Performance:     1010.679        0.024
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -308563,8 +309034,6 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
-82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
@@ -308572,18 +309041,20 @@
 82:   determining the Verlet buffer size
 82: 
 82: 
-82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
-82: 
-82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
-82: 
-82: Note that mdrun will redetermine rlist based on the actual pair-list setup
-82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
+82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K
+82: 
+82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm
+82: 
+82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm
+82: 
+82: Note that mdrun will redetermine rlist based on the actual pair-list setup
+82: 
 82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 4 NOTEs
@@ -308603,23 +309074,23 @@
 82: 
 82: Dynamic load balancing report:
 82:  DLB was off during the run due to low measured imbalance.
-82:  Average load imbalance: 0.7%.
-82:  The balanceable part of the MD step is 14%, load imbalance is computed from this.
-82:  Part of the total run time spent waiting due to load imbalance: 0.1%.
+82:  Average load imbalance: 0.9%.
+82:  The balanceable part of the MD step is 54%, load imbalance is computed from this.
+82:  Part of the total run time spent waiting due to load imbalance: 0.5%.
 82: 
 82: 
-82: NOTE: 5 % of the run time was spent communicating energies,
+82: NOTE: 9 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.007        0.003      193.9
+82:        Time:        0.003        0.002      185.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:      437.139        0.055
+82: Performance:      963.722        0.025
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1521 ms)
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (781 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -308638,7 +309109,6 @@
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -308647,15 +309117,16 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -308670,10 +309141,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.007        0.004      194.1
+82:        Time:        0.003        0.002      186.9
 82:                  (ns/day)    (hour/ns)
-82: Performance:      397.086        0.060
+82: Performance:      920.110        0.026
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -308700,21 +309174,19 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Using 2 MPI processes
+82: Using 2 MPI processes
 82: 
 82: Non-default thread affinity set, disabling internal thread affinity
 82: 
@@ -308725,16 +309197,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 10 % of the run time was spent communicating energies,
+82: NOTE: 9 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      187.1
+82:        Time:        0.003        0.002      186.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:      983.257        0.024
+82: Performance:      974.084        0.025
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -308750,8 +309224,8 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 27.00
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -308760,14 +309234,14 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 2.
@@ -308777,9 +309251,7 @@
 82: 
 82: 
 82: There were 4 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
 82: Using 2 MPI processes
@@ -308793,16 +309265,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 7 % of the run time was spent communicating energies,
+82: NOTE: 6 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      186.2
+82:        Time:        0.003        0.001      185.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1065.570        0.023
+82: Performance:     1087.387        0.022
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -308829,14 +309303,14 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   COM removal frequency is set to (5).
 82:   Other settings require a global communication frequency of 2.
@@ -308846,8 +309320,6 @@
 82: 
 82: 
 82: There were 4 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -308862,15 +309334,17 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 7 % of the run time was spent communicating energies,
+82: NOTE: 6 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      186.0
+82:        Time:        0.003        0.001      183.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1048.701        0.023
+82: Performance:     1037.836        0.023
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -308898,13 +309372,13 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -308926,16 +309400,19 @@
 82: 
 82: starting mdrun 'spc2'
 82: 16 steps,      0.0 ps.
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 6 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.006        0.003      192.6
+82:        Time:        0.003        0.001      185.2
 82:                  (ns/day)    (hour/ns)
-82: Performance:      506.045        0.047
+82: Performance:     1025.996        0.023
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
@@ -308955,7 +309432,6 @@
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: 
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -308964,13 +309440,13 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]:
 82:   COM removal frequency is set to (5).
@@ -308981,8 +309457,7 @@
 82: 
 82: 
 82: There were 4 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
+82: This run will generate roughly 0 Mb of data
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -309001,12 +309476,14 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      186.6
+82:        Time:        0.003        0.001      184.5
 82:                  (ns/day)    (hour/ns)
-82: Performance:      985.458        0.024
+82: Performance:     1076.745        0.022
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1013 ms)
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (786 ms)
 82: [ RUN      ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -309034,14 +309511,14 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
@@ -309057,10 +309534,13 @@
 82: 
 82: Writing final coordinates.
 82: 
+82: NOTE: 8 % of the run time was spent communicating energies,
+82:       you might want to increase some nst* mdp options
+82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.014        0.007      196.8
+82:        Time:        0.003        0.002      187.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:      201.064        0.119
+82: Performance:      872.482        0.028
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -309077,8 +309557,8 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: 
 82: Number of degrees of freedom in T-Coupling group System is 27.00
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -309087,18 +309567,16 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
 82: Using 2 MPI processes
@@ -309112,16 +309590,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 10 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      187.3
+82:        Time:        0.003        0.002      186.6
 82:                  (ns/day)    (hour/ns)
-82: Performance:      967.354        0.025
+82: Performance:      941.987        0.025
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     11 time    0.011         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     13 time    0.013         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     16 time    0.016         
Last energy frame read 16 time    0.016         
Last energy frame read 16 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -309137,7 +309617,6 @@
 82: Generated 330891 of the 330891 1-4 parameter combinations
 82: 
 82: Excluding 2 bonded neighbours molecule type 'SOL'
-82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
@@ -309147,18 +309626,17 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: Number of degrees of freedom in T-Coupling group System is 27.00
+82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
 82: Using 2 MPI processes
@@ -309172,16 +309650,18 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.001      186.7
+82:        Time:        0.003        0.001      184.4
 82:                  (ns/day)    (hour/ns)
-82: Performance:     1005.401        0.024
+82: Performance:      997.909        0.024
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
+82: 
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      1 time    0.004         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      4 time    0.004         
Reading energy frame      2 time    0.008         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame      8 time    0.008         
Reading energy frame      3 time    0.012         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame      4 time    0.016         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Last energy frame read 4 time    0.016         
Last energy frame read 4 time    0.016         
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 82:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -309208,14 +309688,14 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
+82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
-82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
@@ -309231,17 +309711,17 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 7 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      186.1
+82:        Time:        0.003        0.002      185.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:      966.065        0.025
+82: Performance:      935.692        0.026
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -309269,17 +309749,15 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
+82: This run will generate roughly 0 Mb of data
 82: 
 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
 82:   You are using a plain Coulomb cut-off, which might produce artifacts.
 82:   You might want to consider using PME electrostatics.
 82: 
 82: 
-82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
@@ -309298,10 +309776,12 @@
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      185.9
+82:        Time:        0.003        0.001      185.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:      968.418        0.025
+82: Performance:      982.081        0.024
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: 
 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
@@ -309322,6 +309802,12 @@
 82: Excluding 2 bonded neighbours molecule type 'SOL'
 82: Number of degrees of freedom in T-Coupling group System is 27.00
 82: 
+82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
+82:   You are using a plain Coulomb cut-off, which might produce artifacts.
+82:   You might want to consider using PME electrostatics.
+82: 
+82: 
+82: 
 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 82: 
 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm
@@ -309330,19 +309816,12 @@
 82: 
 82: Note that mdrun will redetermine rlist based on the actual pair-list setup
 82: 
-82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]:
-82:   You are using a plain Coulomb cut-off, which might produce artifacts.
-82:   You might want to consider using PME electrostatics.
-82: 
-82: 
-82: 
 82: This run will generate roughly 0 Mb of data
 82: 
 82: There were 3 NOTEs
 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878
 82: 
-82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1231 ms)
 82: Using 2 MPI processes
 82: 
 82: Non-default thread affinity set, disabling internal thread affinity
@@ -309354,23 +309833,24 @@
 82: 
 82: Writing final coordinates.
 82: 
-82: NOTE: 9 % of the run time was spent communicating energies,
+82: NOTE: 8 % of the run time was spent communicating energies,
 82:       you might want to increase some nst* mdp options
 82: 
 82:                Core t (s)   Wall t (s)        (%)
-82:        Time:        0.003        0.002      186.1
+82:        Time:        0.003        0.001      185.0
 82:                  (ns/day)    (hour/ns)
-82: Performance:      959.669        0.025
+82: Performance:     1007.127        0.024
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
-82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file
 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
-82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (14710 ms total)
+82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file
+82: [       OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (787 ms)
+82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10072 ms total)
 82: 
 82: [----------] Global test environment tear-down
-82: [==========] 13 tests from 1 test suite ran. (14716 ms total)
+82: [==========] 13 tests from 1 test suite ran. (10083 ms total)
 82: [  PASSED  ] 13 tests.
-82/89 Test #82: MdrunCoordinationConstraintsTests2Ranks ......   Passed   14.92 sec
+82/89 Test #82: MdrunCoordinationConstraintsTests2Ranks ......   Passed   10.27 sec
 test 83
       Start 83: MdrunFEPTests
 
@@ -309424,7 +309904,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to 465956863
+83: Setting the LD random seed to -23605121
 83: 
 83: Generated 153 of the 153 non-bonded parameter combinations
 83: 
@@ -309463,12 +309943,12 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.841        0.420      200.0
+83:        Time:        0.092        0.046      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:        4.315        5.562
+83: Performance:       39.367        0.610
 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file
 83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         trr version: GMX_trn_file (single precision)
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (13904 ms)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9834 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]:
@@ -309513,7 +309993,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to -205926401
+83: Setting the LD random seed to -73
 83: 
 83: Generated 153 of the 153 non-bonded parameter combinations
 83: 
@@ -309552,11 +310032,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.843        0.422      200.0
+83:        Time:        0.092        0.046      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:        4.302        5.578
+83: Performance:       39.496        0.608
 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (512 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (119 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]:
@@ -309609,7 +310089,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to 860055804
+83: Setting the LD random seed to -1266851081
 83: 
 83: Generated 153 of the 153 non-bonded parameter combinations
 83: 
@@ -309648,11 +310128,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.650        0.325      200.0
+83:        Time:        0.066        0.033      199.7
 83:                  (ns/day)    (hour/ns)
-83: Performance:        5.582        4.300
+83: Performance:       54.855        0.438
 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (413 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (106 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]:
@@ -309691,7 +310171,7 @@
 83:   neutralize your system with counter ions, possibly in combination with a
 83:   physiological salt concentration.
 83: 
-83: Setting the LD random seed to -67121313
+83: Setting the LD random seed to 1132049375
 83: 
 83: Generated 171 of the 171 non-bonded parameter combinations
 83: 
@@ -309774,11 +310254,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.729        0.365      200.0
+83:        Time:        0.079        0.039      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:        4.978        4.822
+83: Performance:       46.074        0.521
 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (16049 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12244 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]:
@@ -309831,7 +310311,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to -154192897
+83: Setting the LD random seed to -136347682
 83: 
 83: Generated 190 of the 190 non-bonded parameter combinations
 83: 
@@ -309879,11 +310359,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.666        0.333      200.0
+83:        Time:        0.077        0.038      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:        5.449        4.405
+83: Performance:       47.349        0.507
 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (363 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (52 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]:
@@ -309933,7 +310413,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 100 steps,      0.1 ps.
-83: Setting the LD random seed to -698135375
+83: Setting the LD random seed to -1900971059
 83: 
 83: Generated 153 of the 153 non-bonded parameter combinations
 83: 
@@ -309972,11 +310452,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        4.249        2.124      200.0
+83:        Time:        0.280        0.140      199.9
 83:                  (ns/day)    (hour/ns)
-83: Performance:        4.108        5.843
+83: Performance:       62.341        0.385
 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Reading energy frame     30 time    0.030         
Reading energy frame     40 time    0.040         
Reading energy frame     50 time    0.050         
Reading energy frame     60 time    0.060         
Reading energy frame     70 time    0.070         
Reading energy frame     80 time    0.080         
Reading energy frame     90 time    0.090         
Reading energy frame    100 time    0.100         
Last energy frame read 100 time    0.100         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (2207 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Reading energy frame     30 time    0.030         
Reading energy frame     40 time    0.040         
Reading energy frame     50 time    0.050         
Reading energy frame     60 time    0.060         
Reading energy frame     70 time    0.070         
Reading energy frame     80 time    0.080         
Reading energy frame     90 time    0.090         
Reading energy frame    100 time    0.100         
Last energy frame read 100 time    0.100         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (214 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s
 83: 
 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]:
@@ -310056,7 +310536,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to 2129141623
+83: Setting the LD random seed to 1744543519
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -310093,11 +310573,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        1.059        0.530      200.0
+83:        Time:        0.071        0.036      199.7
 83:                  (ns/day)    (hour/ns)
-83: Performance:        3.426        7.004
+83: Performance:       50.848        0.472
 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (619 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (106 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s
 83: 
 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]:
@@ -310183,7 +310663,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to 2013124287
+83: Setting the LD random seed to 535556095
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -310220,11 +310700,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        1.010        0.505      200.0
+83:        Time:        0.089        0.045      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:        3.591        6.683
+83: Performance:       40.674        0.590
 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (595 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (116 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s
 83: 
 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]:
@@ -310264,7 +310744,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to 2113257395
+83: Setting the LD random seed to -546332937
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -310301,11 +310781,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.455        0.228      199.9
+83:        Time:        0.029        0.015      199.3
 83:                  (ns/day)    (hour/ns)
-83: Performance:        7.971        3.011
+83: Performance:      124.567        0.193
 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (310 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (85 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s
 83: 
 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]:
@@ -310343,11 +310823,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.518        0.259      199.9
+83:        Time:        0.036        0.018      199.4
 83:                  (ns/day)    (hour/ns)
-83: Performance:        6.999        3.429
+83: Performance:       99.337        0.242
 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Setting the LD random seed to -34947587
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         Setting the LD random seed to 1878900095
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -310380,7 +310860,7 @@
 83: Estimate for the relative computational load of the PME mesh part: 0.90
 83: 
 83: This run will generate roughly 0 Mb of data
-83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (342 ms)
+83: [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (89 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]:
@@ -310428,7 +310908,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to -1885382052
+83: Setting the LD random seed to -289425428
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -310465,11 +310945,11 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.837        0.419      200.0
+83:        Time:        0.085        0.043      199.8
 83:                  (ns/day)    (hour/ns)
-83: Performance:        4.334        5.537
+83: Performance:       42.632        0.563
 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (500 ms)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (114 ms)
 83: [ RUN      ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s
 83: 
 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]:
@@ -310517,7 +310997,7 @@
 83:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 83: starting mdrun 'AA'
 83: 20 steps,      0.0 ps.
-83: Setting the LD random seed to 1878515679
+83: Setting the LD random seed to -409415817
 83: 
 83: Generated 136 of the 136 non-bonded parameter combinations
 83: 
@@ -310554,17 +311034,17 @@
 83: Writing final coordinates.
 83: 
 83:                Core t (s)   Wall t (s)        (%)
-83:        Time:        0.560        0.280      200.0
+83:        Time:        0.041        0.021      199.6
 83:                  (ns/day)    (hour/ns)
-83: Performance:        6.479        3.705
+83: Performance:       88.176        0.272
 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file
-83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (357 ms)
-83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (36177 ms total)
+83: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.001         
Reading energy frame      2 time    0.002         
Reading energy frame      3 time    0.003         
Reading energy frame      4 time    0.004         
Reading energy frame      5 time    0.005         
Reading energy frame      6 time    0.006         
Reading energy frame      7 time    0.007         
Reading energy frame      8 time    0.008         
Reading energy frame      9 time    0.009         
Reading energy frame     10 time    0.010         
Reading energy frame     11 time    0.011         
Reading energy frame     12 time    0.012         
Reading energy frame     13 time    0.013         
Reading energy frame     14 time    0.014         
Reading energy frame     15 time    0.015         
Reading energy frame     16 time    0.016         
Reading energy frame     17 time    0.017         
Reading energy frame     18 time    0.018         
Reading energy frame     19 time    0.019         
Reading energy frame     20 time    0.020         
Last energy frame read 20 time    0.020         [       OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (89 ms)
+83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23174 ms total)
 83: 
 83: [----------] Global test environment tear-down
-83: [==========] 12 tests from 1 test suite ran. (36181 ms total)
+83: [==========] 12 tests from 1 test suite ran. (23183 ms total)
 83: [  PASSED  ] 12 tests.
-83/89 Test #83: MdrunFEPTests ................................   Passed   36.45 sec
+83/89 Test #83: MdrunFEPTests ................................   Passed   23.37 sec
 test 84
       Start 84: MdrunPullTests
 
@@ -310620,12 +311100,15 @@
 84: 
 84: Writing final coordinates.
 84: 
+84: NOTE: 18 % of the run time was spent in pair search,
+84:       you might want to increase nstlist (this has no effect on accuracy)
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        1.212        0.606      200.0
+84:        Time:        0.035        0.018      199.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:        2.993        8.019
+84: Performance:      102.748        0.234
 84: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (922 ms)
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (198 ms)
 84: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/1
 84: Generating 1-4 interactions: fudge = 0.5
 84: Pull group 1 'r_1' has 3 atoms
@@ -310672,12 +311155,15 @@
 84: 
 84: Writing final coordinates.
 84: 
+84: NOTE: 17 % of the run time was spent in pair search,
+84:       you might want to increase nstlist (this has no effect on accuracy)
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.177        0.089      199.9
+84:        Time:        0.034        0.017      199.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:       20.491        1.171
+84: Performance:      105.063        0.228
 84: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (232 ms)
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (148 ms)
 84: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/2
 84: Generating 1-4 interactions: fudge = 0.5
 84: Pull group 1 'r_1' has 3 atoms
@@ -310727,12 +311213,15 @@
 84: 
 84: Writing final coordinates.
 84: 
+84: NOTE: 17 % of the run time was spent in pair search,
+84:       you might want to increase nstlist (this has no effect on accuracy)
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.201        0.101      199.9
+84:        Time:        0.035        0.017      199.5
 84:                  (ns/day)    (hour/ns)
-84: Performance:       18.041        1.330
+84: Performance:      104.683        0.229
 84: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (277 ms)
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (146 ms)
 84: [ RUN      ] PullTest/PullIntegrationTest.WithinTolerances/3
 84: Generating 1-4 interactions: fudge = 0.5
 84: Pull group 1 'r_1' has 3 atoms
@@ -310781,18 +311270,21 @@
 84: 
 84: Writing final coordinates.
 84: 
+84: NOTE: 17 % of the run time was spent in pair search,
+84:       you might want to increase nstlist (this has no effect on accuracy)
+84: 
 84:                Core t (s)   Wall t (s)        (%)
-84:        Time:        0.175        0.088      199.9
+84:        Time:        0.034        0.017      199.4
 84:                  (ns/day)    (hour/ns)
-84: Performance:       20.708        1.159
+84: Performance:      105.601        0.227
 84: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file
-84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (228 ms)
-84: [----------] 4 tests from PullTest/PullIntegrationTest (1661 ms total)
+84: 
Reading energy frame      0 time    0.000         
Reading energy frame      1 time    0.005         
Reading energy frame      2 time    0.010         
Reading energy frame      3 time    0.015         
Reading energy frame      4 time    0.020         
Last energy frame read 4 time    0.020         [       OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (146 ms)
+84: [----------] 4 tests from PullTest/PullIntegrationTest (640 ms total)
 84: 
 84: [----------] Global test environment tear-down
-84: [==========] 4 tests from 1 test suite ran. (1665 ms total)
+84: [==========] 4 tests from 1 test suite ran. (649 ms total)
 84: [  PASSED  ] 4 tests.
-84/89 Test #84: MdrunPullTests ...............................   Passed    2.13 sec
+84/89 Test #84: MdrunPullTests ...............................   Passed    0.84 sec
 test 85
       Start 85: MdrunRotationTests
 
@@ -310835,7 +311327,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to 937918399
+85: Setting the LD random seed to 1738537723
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -310852,13 +311344,13 @@
 85: Writing final coordinates.
 85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.198        0.099      199.9
+85:        Time:        0.006        0.003      196.3
 85:                  (ns/day)    (hour/ns)
-85: Performance:       45.248        0.530
+85: Performance:     1592.779        0.015
 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (117 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (12 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1
 85: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -310891,7 +311383,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to 2137881983
+85: Setting the LD random seed to -6310097
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -310907,17 +311399,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.164        0.082      199.9
+85:        Time:        0.002        0.001      192.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:       54.653        0.439
+85: Performance:     4138.847        0.006
 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (89 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (8 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2
 85: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -310950,7 +311439,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -1107952844
+85: Setting the LD random seed to -1073782925
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -310966,17 +311455,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.163        0.082      199.9
+85:        Time:        0.002        0.001      192.2
 85:                  (ns/day)    (hour/ns)
-85: Performance:       55.039        0.436
+85: Performance:     4358.041        0.006
 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (89 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (7 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3
 85: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -311009,7 +311495,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to 2109209854
+85: Setting the LD random seed to 2139095030
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -311025,17 +311511,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.164        0.082      199.9
+85:        Time:        0.002        0.001      192.3
 85:                  (ns/day)    (hour/ns)
-85: Performance:       54.790        0.438
+85: Performance:     4574.938        0.005
 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (89 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (7 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4
 85: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -311068,7 +311551,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to 1794833885
+85: Setting the LD random seed to -8585331
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -311084,17 +311567,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.164        0.082      199.9
+85:        Time:        0.002        0.001      192.3
 85:                  (ns/day)    (hour/ns)
-85: Performance:       54.747        0.438
+85: Performance:     4780.357        0.005
 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (89 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (7 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5
 85: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -311127,7 +311607,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -58720265
+85: Setting the LD random seed to -539005441
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -311143,17 +311623,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.164        0.082      199.9
+85:        Time:        0.002        0.001      194.3
 85:                  (ns/day)    (hour/ns)
-85: Performance:       54.715        0.439
+85: Performance:     3542.803        0.007
 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (89 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (6 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6
 85: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -311186,7 +311663,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -33686081
+85: Setting the LD random seed to 1062204283
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -311202,17 +311679,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.165        0.082      199.9
+85:        Time:        0.002        0.001      193.0
 85:                  (ns/day)    (hour/ns)
-85: Performance:       54.480        0.441
+85: Performance:     5148.680        0.005
 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (90 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (6 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7
 85: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -311245,7 +311719,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to 1969733631
+85: Setting the LD random seed to 2142957423
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -311261,17 +311735,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.164        0.082      199.9
+85:        Time:        0.003        0.001      195.2
 85:                  (ns/day)    (hour/ns)
-85: Performance:       54.815        0.438
+85: Performance:     3496.135        0.007
 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (89 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (6 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8
 85: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -311304,7 +311775,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -47186185
+85: Setting the LD random seed to -235634691
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -311320,17 +311791,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.166        0.083      199.9
+85:        Time:        0.004        0.002      196.5
 85:                  (ns/day)    (hour/ns)
-85: Performance:       53.934        0.445
+85: Performance:     2490.638        0.010
 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (91 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (7 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9
 85: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -311363,7 +311831,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -14221793
+85: Setting the LD random seed to -33657987
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -311379,17 +311847,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.167        0.083      199.9
+85:        Time:        0.003        0.002      196.4
 85:                  (ns/day)    (hour/ns)
-85: Performance:       53.897        0.445
+85: Performance:     2615.429        0.009
 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (91 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (6 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10
 85: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -311422,7 +311887,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -822353922
+85: Setting the LD random seed to 2113900543
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -311438,17 +311903,14 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.167        0.084      199.9
+85:        Time:        0.004        0.002      197.3
 85:                  (ns/day)    (hour/ns)
-85: Performance:       53.769        0.446
+85: Performance:     2130.970        0.011
 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (92 ms)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (6 ms)
 85: [ RUN      ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11
 85: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784
 85: 
@@ -311481,7 +311943,7 @@
 85:       Consider using -pin on (and -pinoffset in case you run multiple jobs).
 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate'
 85: 25 steps,      0.1 ps.
-85: Setting the LD random seed to -676414482
+85: Setting the LD random seed to -42500109
 85: 
 85: Generated 1 of the 1 non-bonded parameter combinations
 85: 
@@ -311497,23 +311959,20 @@
 85: 
 85: Writing final coordinates.
 85: 
-85: NOTE: 12 % of the run time was spent in pair search,
-85:       you might want to increase nstlist (this has no effect on accuracy)
-85: 
 85:                Core t (s)   Wall t (s)        (%)
-85:        Time:        0.167        0.084      199.9
+85:        Time:        0.003        0.002      196.5
 85:                  (ns/day)    (hour/ns)
-85: Performance:       53.690        0.447
+85: Performance:     2668.390        0.009
 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file
 85: 
Reading energy frame      0 time    0.002         
Reading energy frame      1 time    0.012         
Reading energy frame      2 time    0.022         
Reading energy frame      3 time    0.032         
Reading energy frame      4 time    0.042         
Reading energy frame      5 time    0.052         
Last energy frame read 5 time    0.052         
-85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (92 ms)
-85: [----------] 12 tests from RotationWorks/RotationTest (1112 ms total)
+85: [       OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (6 ms)
+85: [----------] 12 tests from RotationWorks/RotationTest (89 ms total)
 85: 
 85: [----------] Global test environment tear-down
-85: [==========] 12 tests from 1 test suite ran. (1116 ms total)
+85: [==========] 12 tests from 1 test suite ran. (97 ms total)
 85: [  PASSED  ] 12 tests.
-85/89 Test #85: MdrunRotationTests ...........................   Passed    1.41 sec
+85/89 Test #85: MdrunRotationTests ...........................   Passed    0.27 sec
 test 86
       Start 86: MdrunSimulatorComparison
 
@@ -311526,7 +311985,7 @@
 86: 
 86:   YOU HAVE 82 DISABLED TESTS
 86: 
-86/89 Test #86: MdrunSimulatorComparison .....................   Passed    0.21 sec
+86/89 Test #86: MdrunSimulatorComparison .....................   Passed    0.19 sec
 test 87
       Start 87: MdrunVirtualSiteTests
 
@@ -311586,33 +312045,37 @@
 87: 
 87: starting mdrun 'Virtual sites test system in vacuo'
 87: 8 steps,      0.0 ps.
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: trr version: GMX_trn_file (single precision)
-87: 
 87: 
 87: Writing final coordinates.
 87: 
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 8.9%.
-87:  The balanceable part of the MD step is 35%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 3.1%.
+87:  Average load imbalance: 9.2%.
+87:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
+87:  Part of the total run time spent waiting due to load imbalance: 3.9%.
 87: 
 87: 
-87: NOTE: 47 % of the run time was spent communicating energies,
+87: NOTE: 39 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.012        0.006      198.3
+87:        Time:        0.006        0.003      194.7
 87:                  (ns/day)    (hour/ns)
-87: Performance:      132.350        0.181
+87: Performance:      240.585        0.100
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: trr version: GMX_trn_file (single precision)
 87: trr version: GMX_trn_file (single precision)
+87: Reading virtual site types...
+87: Reading virtual site types...
 87: 
 87: 
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (15 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1
+87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 87:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -311622,10 +312085,6 @@
 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]:
 87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
-87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (12 ms)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1
-87: Reading virtual site types...
 87: Generated 3 of the 6 non-bonded parameter combinations
 87: 
 87: Excluding 3 bonded neighbours molecule type 'VSTEST'
@@ -311644,9 +312103,9 @@
 87: 
 87: 
 87: 
-87: There were 4 NOTEs
-87: 
 87: This run will generate roughly 0 Mb of data
+87: 
+87: There were 4 NOTEs
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Can not increase nstlist because an NVE ensemble is used
 87: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -311657,14 +312116,6 @@
 87: 
 87: Using 1 OpenMP thread per MPI process
 87: 
-87: Reading virtual site types...
-87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (15 ms)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2
-87: Generated 3 of the 6 non-bonded parameter combinations
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
 87: starting mdrun 'Virtual sites test system in vacuo'
 87: 8 steps,      0.0 ps.
 87: 
@@ -311673,22 +312124,29 @@
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 8.9%.
-87:  The balanceable part of the MD step is 33%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 2.9%.
+87:  Average load imbalance: 10.4%.
+87:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
+87:  Part of the total run time spent waiting due to load imbalance: 4.0%.
 87: 
 87: 
-87: NOTE: 31 % of the run time was spent communicating energies,
+87: NOTE: 29 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      188.9
+87:        Time:        0.003        0.001      189.4
 87:                  (ns/day)    (hour/ns)
-87: Performance:      763.458        0.031
+87: Performance:      527.920        0.045
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading virtual site types...
+87: Reading virtual site types...
 87: 
 87: 
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (9 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2
+87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 87:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -311698,11 +312156,11 @@
 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]:
 87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
+87: Generated 3 of the 6 non-bonded parameter combinations
 87: 
 87: Excluding 3 bonded neighbours molecule type 'VSTEST'
 87: 
 87: Cleaning up constraints and constant bonded interactions with virtual sites
-87: 
 87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 87: 
@@ -311716,6 +312174,7 @@
 87:   You might want to consider using PME electrostatics.
 87: 
 87: 
+87: 
 87: This run will generate roughly 0 Mb of data
 87: 
 87: There were 4 NOTEs
@@ -311731,41 +312190,38 @@
 87: 
 87: starting mdrun 'Virtual sites test system in vacuo'
 87: 8 steps,      0.0 ps.
-87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (15 ms)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3
-87: Generated 3 of the 6 non-bonded parameter combinations
-87: 
-87: Excluding 3 bonded neighbours molecule type 'VSTEST'
-87: 
-87: Cleaning up constraints and constant bonded interactions with virtual sites
-87: 
-87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-87: Reading virtual site types...
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
 87: 
 87: Writing final coordinates.
 87: 
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 8.5%.
-87:  The balanceable part of the MD step is 37%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 3.2%.
+87:  Average load imbalance: 8.1%.
+87:  The balanceable part of the MD step is 40%, load imbalance is computed from this.
+87:  Part of the total run time spent waiting due to load imbalance: 3.3%.
 87: 
 87: 
-87: NOTE: 46 % of the run time was spent communicating energies,
+87: NOTE: 10 % of the run time was spent in domain decomposition,
+87:       3 % of the run time was spent in pair search,
+87:       you might want to increase nstlist (this has no effect on accuracy)
+87: 
+87: NOTE: 27 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.010        0.005      197.6
+87:        Time:        0.002        0.001      187.0
 87:                  (ns/day)    (hour/ns)
-87: Performance:      154.503        0.155
+87: Performance:      626.607        0.038
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading virtual site types...
+87: Reading virtual site types...
+87: 
 87: 
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (8 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -311776,8 +312232,15 @@
 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]:
 87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
+87: Generated 3 of the 6 non-bonded parameter combinations
+87: 
+87: Excluding 3 bonded neighbours molecule type 'VSTEST'
+87: 
+87: Cleaning up constraints and constant bonded interactions with virtual sites
 87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
+87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+87: 
 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
 87:   the energy error is approximated. In most cases this does not affect the
@@ -311791,6 +312254,14 @@
 87: 
 87: 
 87: There were 4 NOTEs
+87: 
+87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
+87: 
+87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
+87: 
+87: Note that mdrun will redetermine rlist based on the actual pair-list setup
+87: 
+87: This run will generate roughly 0 Mb of data
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 87: 
@@ -311802,36 +312273,28 @@
 87: 
 87: Using 1 OpenMP thread per MPI process
 87: 
-87: 
-87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
-87: 
-87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
-87: 
-87: Note that mdrun will redetermine rlist based on the actual pair-list setup
-87: 
-87: This run will generate roughly 0 Mb of data
-87: Reading virtual site types...
-87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (17 ms)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
 87: starting mdrun 'Virtual sites test system in vacuo'
 87: 8 steps,      0.0 ps.
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 31 % of the run time was spent communicating energies,
+87: NOTE: 29 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.001        0.001      188.1
+87:        Time:        0.002        0.001      189.0
 87:                  (ns/day)    (hour/ns)
-87: Performance:      979.721        0.024
+87: Performance:      729.151        0.033
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading virtual site types...
+87: Reading virtual site types...
+87: 
 87: 
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (14 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -311842,8 +312305,15 @@
 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]:
 87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
+87: Generated 3 of the 6 non-bonded parameter combinations
+87: 
+87: Excluding 3 bonded neighbours molecule type 'VSTEST'
+87: 
+87: Cleaning up constraints and constant bonded interactions with virtual sites
 87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
+87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+87: 
 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
 87:   the energy error is approximated. In most cases this does not affect the
@@ -311857,14 +312327,6 @@
 87: 
 87: 
 87: There were 4 NOTEs
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Generated 3 of the 6 non-bonded parameter combinations
-87: 
-87: Excluding 3 bonded neighbours molecule type 'VSTEST'
-87: 
-87: Cleaning up constraints and constant bonded interactions with virtual sites
-87: 
-87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 87: 
 87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
 87: 
@@ -311873,6 +312335,7 @@
 87: Note that mdrun will redetermine rlist based on the actual pair-list setup
 87: 
 87: This run will generate roughly 0 Mb of data
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 87: 
 87: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -311888,17 +312351,24 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 5 % of the run time was spent communicating energies,
+87: NOTE: 30 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.010        0.005      197.6
+87:        Time:        0.002        0.001      188.4
 87:                  (ns/day)    (hour/ns)
-87: Performance:      155.446        0.154
+87: Performance:      789.994        0.030
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading virtual site types...
+87: Reading virtual site types...
 87: 
 87: 
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (12 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5
+87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 87:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -311908,21 +312378,14 @@
 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]:
 87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
-87: Number of degrees of freedom in T-Coupling group System is 45.00
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
-87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (22 ms)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5
 87: Generated 3 of the 6 non-bonded parameter combinations
 87: 
 87: Excluding 3 bonded neighbours molecule type 'VSTEST'
 87: 
 87: Cleaning up constraints and constant bonded interactions with virtual sites
+87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-87: Reading virtual site types...
 87: 
 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
@@ -311937,6 +312400,14 @@
 87: 
 87: 
 87: There were 4 NOTEs
+87: 
+87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
+87: 
+87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
+87: 
+87: Note that mdrun will redetermine rlist based on the actual pair-list setup
+87: 
+87: This run will generate roughly 0 Mb of data
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 87: 
@@ -311948,51 +312419,28 @@
 87: 
 87: Using 1 OpenMP thread per MPI process
 87: 
-87: 
-87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
-87: 
-87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
-87: 
-87: Note that mdrun will redetermine rlist based on the actual pair-list setup
-87: 
-87: This run will generate roughly 0 Mb of data
-87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (17 ms)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6
-87: Reading virtual site types...
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
 87: starting mdrun 'Virtual sites test system in vacuo'
 87: 8 steps,      0.0 ps.
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 31 % of the run time was spent communicating energies,
+87: NOTE: 29 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      187.3
+87:        Time:        0.002        0.001      188.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:      965.081        0.025
+87: Performance:      816.904        0.029
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading virtual site types...
+87: Reading virtual site types...
 87: 
-87: Generated 3 of the 6 non-bonded parameter combinations
-87: 
-87: Excluding 3 bonded neighbours molecule type 'VSTEST'
-87: 
-87: Cleaning up constraints and constant bonded interactions with virtual sites
-87: 
-87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-87: 
-87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
-87: 
-87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
-87: 
-87: Note that mdrun will redetermine rlist based on the actual pair-list setup
 87: 
-87: This run will generate roughly 0 Mb of data
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (11 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -312008,8 +312456,23 @@
 87:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 87:   1
 87: 
+87: Generated 3 of the 6 non-bonded parameter combinations
+87: 
+87: Excluding 3 bonded neighbours molecule type 'VSTEST'
+87: 
+87: Cleaning up constraints and constant bonded interactions with virtual sites
 87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
+87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+87: 
+87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
+87: 
+87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
+87: 
+87: Note that mdrun will redetermine rlist based on the actual pair-list setup
+87: 
+87: This run will generate roughly 0 Mb of data
+87: 
 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
 87:   the energy error is approximated. In most cases this does not affect the
@@ -312036,22 +312499,26 @@
 87: 
 87: starting mdrun 'Virtual sites test system in vacuo'
 87: 8 steps,      0.0 ps.
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 47 % of the run time was spent communicating energies,
+87: NOTE: 28 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.010        0.005      197.4
+87:        Time:        0.002        0.001      190.7
 87:                  (ns/day)    (hour/ns)
-87: Performance:      155.568        0.154
+87: Performance:      743.614        0.032
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading virtual site types...
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: 
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading virtual site types...
 87: 
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (10 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -312067,8 +312534,15 @@
 87:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 87:   1
 87: 
+87: Generated 3 of the 6 non-bonded parameter combinations
+87: 
+87: Excluding 3 bonded neighbours molecule type 'VSTEST'
+87: 
+87: Cleaning up constraints and constant bonded interactions with virtual sites
 87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
+87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+87: 
 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
 87:   the energy error is approximated. In most cases this does not affect the
@@ -312082,17 +312556,6 @@
 87: 
 87: 
 87: There were 5 NOTEs
-87: Reading virtual site types...
-87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (21 ms)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7
-87: Generated 3 of the 6 non-bonded parameter combinations
-87: 
-87: Excluding 3 bonded neighbours molecule type 'VSTEST'
-87: 
-87: Cleaning up constraints and constant bonded interactions with virtual sites
-87: 
-87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 87: 
 87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
 87: 
@@ -312112,13 +312575,6 @@
 87: 
 87: Using 1 OpenMP thread per MPI process
 87: 
-87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (17 ms)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8
-87: Reading virtual site types...
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
 87: starting mdrun 'Virtual sites test system in vacuo'
 87: 8 steps,      0.0 ps.
 87: 
@@ -312128,27 +312584,19 @@
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      187.2
+87:        Time:        0.002        0.001      187.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:      970.393        0.025
+87: Performance:      931.721        0.026
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading virtual site types...
+87: Reading virtual site types...
 87: 
-87: Generated 3 of the 6 non-bonded parameter combinations
-87: 
-87: Excluding 3 bonded neighbours molecule type 'VSTEST'
-87: 
-87: Cleaning up constraints and constant bonded interactions with virtual sites
-87: 
-87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-87: 
-87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
-87: 
-87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
-87: 
-87: Note that mdrun will redetermine rlist based on the actual pair-list setup
 87: 
-87: This run will generate roughly 0 Mb of data
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (10 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -312164,8 +312612,15 @@
 87:   leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to
 87:   1
 87: 
+87: Generated 3 of the 6 non-bonded parameter combinations
+87: 
+87: Excluding 3 bonded neighbours molecule type 'VSTEST'
+87: 
+87: Cleaning up constraints and constant bonded interactions with virtual sites
 87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
+87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+87: 
 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
 87:   the energy error is approximated. In most cases this does not affect the
@@ -312179,6 +312634,14 @@
 87: 
 87: 
 87: There were 5 NOTEs
+87: 
+87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
+87: 
+87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
+87: 
+87: Note that mdrun will redetermine rlist based on the actual pair-list setup
+87: 
+87: This run will generate roughly 0 Mb of data
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 87: 
@@ -312195,17 +312658,24 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 47 % of the run time was spent communicating energies,
+87: NOTE: 31 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.010        0.005      197.3
+87:        Time:        0.002        0.001      188.4
 87:                  (ns/day)    (hour/ns)
-87: Performance:      151.998        0.158
+87: Performance:      910.649        0.026
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading virtual site types...
+87: Reading virtual site types...
 87: 
 87: 
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (9 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9
+87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 87:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -312215,6 +312685,11 @@
 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]:
 87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
+87: Generated 3 of the 6 non-bonded parameter combinations
+87: 
+87: Excluding 3 bonded neighbours molecule type 'VSTEST'
+87: 
+87: Cleaning up constraints and constant bonded interactions with virtual sites
 87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: The integrator does not provide a ensemble temperature, there is no system ensemble temperature
 87: 
@@ -312229,21 +312704,9 @@
 87: 
 87: 
 87: 
-87: There were 4 NOTEs
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
-87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (22 ms)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9
-87: Generated 3 of the 6 non-bonded parameter combinations
-87: 
-87: Excluding 3 bonded neighbours molecule type 'VSTEST'
-87: 
-87: Cleaning up constraints and constant bonded interactions with virtual sites
-87: 
 87: This run will generate roughly 0 Mb of data
-87: Reading virtual site types...
+87: 
+87: There were 4 NOTEs
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Can not increase nstlist because an NVE ensemble is used
 87: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -312262,35 +312725,28 @@
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 6.1%.
-87:  The balanceable part of the MD step is 39%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 2.4%.
+87:  Average load imbalance: 6.5%.
+87:  The balanceable part of the MD step is 41%, load imbalance is computed from this.
+87:  Part of the total run time spent waiting due to load imbalance: 2.7%.
 87: 
 87: 
 87: NOTE: 29 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      189.0
+87:        Time:        0.002        0.001      189.8
 87:                  (ns/day)    (hour/ns)
-87: Performance:      916.149        0.026
+87: Performance:      877.689        0.027
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (9 ms)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10
 87: Reading virtual site types...
-87: Generated 3 of the 6 non-bonded parameter combinations
-87: 
-87: Excluding 3 bonded neighbours molecule type 'VSTEST'
 87: 
-87: Cleaning up constraints and constant bonded interactions with virtual sites
 87: 
-87: This run will generate roughly 0 Mb of data
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (5 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -312301,6 +312757,11 @@
 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]:
 87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
+87: Generated 3 of the 6 non-bonded parameter combinations
+87: 
+87: Excluding 3 bonded neighbours molecule type 'VSTEST'
+87: 
+87: Cleaning up constraints and constant bonded interactions with virtual sites
 87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]:
@@ -312314,6 +312775,8 @@
 87: 
 87: 
 87: 
+87: This run will generate roughly 0 Mb of data
+87: 
 87: There were 4 NOTEs
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Can not increase nstlist because an NVE ensemble is used
@@ -312327,49 +312790,37 @@
 87: 
 87: starting mdrun 'Virtual sites test system in vacuo'
 87: 8 steps,      0.0 ps.
-87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (14 ms)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12
-87: Generated 3 of the 6 non-bonded parameter combinations
-87: 
-87: Excluding 3 bonded neighbours molecule type 'VSTEST'
-87: 
-87: Cleaning up constraints and constant bonded interactions with virtual sites
-87: 
-87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-87: 
-87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
-87: 
-87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
-87: 
-87: Reading virtual site types...
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
 87: 
 87: Writing final coordinates.
 87: 
 87: 
 87: Dynamic load balancing report:
 87:  DLB was off during the run due to low measured imbalance.
-87:  Average load imbalance: 6.7%.
-87:  The balanceable part of the MD step is 42%, load imbalance is computed from this.
-87:  Part of the total run time spent waiting due to load imbalance: 2.9%.
+87:  Average load imbalance: 6.4%.
+87:  The balanceable part of the MD step is 43%, load imbalance is computed from this.
+87:  Part of the total run time spent waiting due to load imbalance: 2.8%.
 87: 
 87: 
-87: NOTE: 47 % of the run time was spent communicating energies,
+87: NOTE: 30 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.010        0.005      197.7
+87:        Time:        0.002        0.001      189.4
 87:                  (ns/day)    (hour/ns)
-87: Performance:      153.511        0.156
+87: Performance:      836.816        0.029
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading virtual site types...
+87: Reading virtual site types...
 87: 
 87: 
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (5 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12
+87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 87:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -312379,14 +312830,20 @@
 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]:
 87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
+87: Generated 3 of the 6 non-bonded parameter combinations
+87: 
+87: Excluding 3 bonded neighbours molecule type 'VSTEST'
+87: 
+87: Cleaning up constraints and constant bonded interactions with virtual sites
 87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
+87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+87: 
 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
 87:   the energy error is approximated. In most cases this does not affect the
 87:   error significantly.
 87: 
-87: Note that mdrun will redetermine rlist based on the actual pair-list setup
 87: 
 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]:
 87:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -312396,6 +312853,12 @@
 87: 
 87: There were 4 NOTEs
 87: 
+87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
+87: 
+87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
+87: 
+87: Note that mdrun will redetermine rlist based on the actual pair-list setup
+87: 
 87: This run will generate roughly 0 Mb of data
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
@@ -312413,13 +312876,13 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 31 % of the run time was spent communicating energies,
+87: NOTE: 30 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      188.2
+87:        Time:        0.002        0.001      189.4
 87:                  (ns/day)    (hour/ns)
-87: Performance:      949.073        0.025
+87: Performance:      898.111        0.027
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
@@ -312428,7 +312891,8 @@
 87: Reading virtual site types...
 87: 
 87: 
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (17 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (9 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -312439,8 +312903,23 @@
 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]:
 87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
+87: Generated 3 of the 6 non-bonded parameter combinations
+87: 
+87: Excluding 3 bonded neighbours molecule type 'VSTEST'
+87: 
+87: Cleaning up constraints and constant bonded interactions with virtual sites
 87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
+87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+87: 
+87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
+87: 
+87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
+87: 
+87: Note that mdrun will redetermine rlist based on the actual pair-list setup
+87: 
+87: This run will generate roughly 0 Mb of data
+87: 
 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
 87:   the energy error is approximated. In most cases this does not affect the
@@ -312455,22 +312934,6 @@
 87: 
 87: There were 4 NOTEs
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13
-87: Generated 3 of the 6 non-bonded parameter combinations
-87: 
-87: Excluding 3 bonded neighbours molecule type 'VSTEST'
-87: 
-87: Cleaning up constraints and constant bonded interactions with virtual sites
-87: 
-87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-87: 
-87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
-87: 
-87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm
-87: 
-87: Note that mdrun will redetermine rlist based on the actual pair-list setup
-87: 
-87: This run will generate roughly 0 Mb of data
 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 87: 
 87: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -312481,9 +312944,6 @@
 87: 
 87: Using 1 OpenMP thread per MPI process
 87: 
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
 87: starting mdrun 'Virtual sites test system in vacuo'
 87: 8 steps,      0.0 ps.
 87: 
@@ -312493,23 +312953,37 @@
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      187.7
+87:        Time:        0.002        0.001      188.4
 87:                  (ns/day)    (hour/ns)
-87: Performance:      901.089        0.027
+87: Performance:      874.394        0.027
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (18 ms)
+87: Reading virtual site types...
+87: 
+87: 
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (9 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15
-87: Reading virtual site types...
+87: 
+87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]:
+87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+87:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+87:   your simulation.
+87: 
+87: 
+87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]:
+87:   Setting nstcalcenergy (100) equal to nstenergy (4)
+87: 
 87: Generated 3 of the 6 non-bonded parameter combinations
 87: 
 87: Excluding 3 bonded neighbours molecule type 'VSTEST'
 87: 
 87: Cleaning up constraints and constant bonded interactions with virtual sites
+87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 87: 
@@ -312521,17 +312995,6 @@
 87: 
 87: This run will generate roughly 0 Mb of data
 87: 
-87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]:
-87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-87:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-87:   your simulation.
-87: 
-87: 
-87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]:
-87:   Setting nstcalcenergy (100) equal to nstenergy (4)
-87: 
-87: Number of degrees of freedom in T-Coupling group System is 45.00
-87: 
 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
 87:   the energy error is approximated. In most cases this does not affect the
@@ -312565,21 +313028,35 @@
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      189.1
+87:        Time:        0.002        0.001      190.1
 87:                  (ns/day)    (hour/ns)
-87: Performance:      883.993        0.027
-87: Reading virtual site types...
+87: Performance:      861.575        0.028
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading virtual site types...
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (22 ms)
+87: 
+87: 
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (9 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16
+87: 
+87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]:
+87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+87:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+87:   your simulation.
+87: 
+87: 
+87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]:
+87:   Setting nstcalcenergy (100) equal to nstenergy (4)
+87: 
 87: Generated 3 of the 6 non-bonded parameter combinations
 87: 
 87: Excluding 3 bonded neighbours molecule type 'VSTEST'
 87: 
 87: Cleaning up constraints and constant bonded interactions with virtual sites
+87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 87: 
@@ -312590,20 +313067,6 @@
 87: Note that mdrun will redetermine rlist based on the actual pair-list setup
 87: 
 87: This run will generate roughly 0 Mb of data
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
-87: 
-87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]:
-87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-87:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-87:   your simulation.
-87: 
-87: 
-87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]:
-87:   Setting nstcalcenergy (100) equal to nstenergy (4)
-87: 
-87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
@@ -312629,28 +313092,31 @@
 87: 
 87: Using 1 OpenMP thread per MPI process
 87: 
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: starting mdrun 'Virtual sites test system in vacuo'
 87: 8 steps,      0.0 ps.
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 30 % of the run time was spent communicating energies,
+87: NOTE: 29 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      188.9
+87:        Time:        0.002        0.001      189.7
 87:                  (ns/day)    (hour/ns)
-87: Performance:      869.847        0.028
+87: Performance:      811.114        0.030
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: 
 87: Reading virtual site types...
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (14 ms)
 87: 
 87: 
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (9 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18
+87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
 87:   that with the Verlet scheme, nstlist has no effect on the accuracy of
@@ -312660,15 +313126,15 @@
 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]:
 87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18
 87: Generated 3 of the 6 non-bonded parameter combinations
 87: 
 87: Excluding 3 bonded neighbours molecule type 'VSTEST'
 87: 
+87: Cleaning up constraints and constant bonded interactions with virtual sites
 87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
+87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+87: 
 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
 87:   the energy error is approximated. In most cases this does not affect the
@@ -312682,10 +313148,6 @@
 87: 
 87: 
 87: There were 4 NOTEs
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Cleaning up constraints and constant bonded interactions with virtual sites
-87: 
-87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 87: 
 87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
 87: 
@@ -312694,9 +313156,6 @@
 87: Note that mdrun will redetermine rlist based on the actual pair-list setup
 87: 
 87: This run will generate roughly 0 Mb of data
-87: Reading virtual site types...
-87: Reading virtual site types...
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 87: 
@@ -312717,14 +313176,19 @@
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.001        0.001      189.1
+87:        Time:        0.002        0.001      189.9
 87:                  (ns/day)    (hour/ns)
-87: Performance:     1023.695        0.023
+87: Performance:      935.463        0.026
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading virtual site types...
+87: Reading virtual site types...
 87: 
 87: 
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (15 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (9 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -312735,11 +313199,15 @@
 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]:
 87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19
 87: Generated 3 of the 6 non-bonded parameter combinations
 87: 
+87: Excluding 3 bonded neighbours molecule type 'VSTEST'
+87: 
+87: Cleaning up constraints and constant bonded interactions with virtual sites
 87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
+87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+87: 
 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
 87:   the energy error is approximated. In most cases this does not affect the
@@ -312753,12 +313221,6 @@
 87: 
 87: 
 87: There were 4 NOTEs
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Excluding 3 bonded neighbours molecule type 'VSTEST'
-87: 
-87: Cleaning up constraints and constant bonded interactions with virtual sites
-87: 
-87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 87: 
 87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm
 87: 
@@ -312768,7 +313230,6 @@
 87: 
 87: This run will generate roughly 0 Mb of data
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 87: 
 87: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -312788,19 +313249,19 @@
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      188.9
+87:        Time:        0.002        0.001      185.2
 87:                  (ns/day)    (hour/ns)
-87: Performance:      951.982        0.025
+87: Performance:      890.145        0.027
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading virtual site types...
 87: Reading virtual site types...
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (15 ms)
 87: 
 87: 
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (9 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20
-87: Generated 3 of the 6 non-bonded parameter combinations
-87: 
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -312811,9 +313272,12 @@
 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]:
 87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
+87: Generated 3 of the 6 non-bonded parameter combinations
+87: 
 87: Excluding 3 bonded neighbours molecule type 'VSTEST'
 87: 
 87: Cleaning up constraints and constant bonded interactions with virtual sites
+87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 87: 
@@ -312824,7 +313288,6 @@
 87: Note that mdrun will redetermine rlist based on the actual pair-list setup
 87: 
 87: This run will generate roughly 0 Mb of data
-87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
@@ -312840,8 +313303,6 @@
 87: 
 87: There were 4 NOTEs
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading virtual site types...
-87: Reading virtual site types...
 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801
 87: 
 87: Update groups can not be used for this system because an incompatible virtual site type is used
@@ -312857,30 +313318,22 @@
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 32 % of the run time was spent communicating energies,
+87: NOTE: 29 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      188.7
+87:        Time:        0.002        0.001      189.4
 87:                  (ns/day)    (hour/ns)
-87: Performance:      917.567        0.026
+87: Performance:      903.210        0.027
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (15 ms)
-87: 
-87: 
-87: 
-87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]:
-87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
-87:   that with the Verlet scheme, nstlist has no effect on the accuracy of
-87:   your simulation.
-87: 
+87: Reading virtual site types...
+87: Reading virtual site types...
 87: 
-87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]:
-87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (9 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22
@@ -312894,23 +313347,25 @@
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/26
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/26 (0 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27
-87: Generated 3 of the 6 non-bonded parameter combinations
-87: 
-87: Excluding 3 bonded neighbours molecule type 'VSTEST'
 87: 
-87: Cleaning up constraints and constant bonded interactions with virtual sites
+87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]:
+87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
+87:   that with the Verlet scheme, nstlist has no effect on the accuracy of
+87:   your simulation.
 87: 
-87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 87: 
-87: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm
+87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]:
+87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
-87: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm
+87: Generated 3 of the 6 non-bonded parameter combinations
 87: 
-87: Note that mdrun will redetermine rlist based on the actual pair-list setup
+87: Excluding 3 bonded neighbours molecule type 'VSTEST'
 87: 
-87: This run will generate roughly 0 Mb of data
+87: Cleaning up constraints and constant bonded interactions with virtual sites
 87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
+87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
+87: 
 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
 87:   the energy error is approximated. In most cases this does not affect the
@@ -312924,6 +313379,14 @@
 87: 
 87: 
 87: There were 4 NOTEs
+87: 
+87: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm
+87: 
+87: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm
+87: 
+87: Note that mdrun will redetermine rlist based on the actual pair-list setup
+87: 
+87: This run will generate roughly 0 Mb of data
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805
 87: 
@@ -312935,26 +313398,28 @@
 87: 
 87: Using 1 OpenMP thread per MPI process
 87: 
-87: Reading virtual site types...
-87: Reading virtual site types...
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: starting mdrun 'Virtual sites test system in vacuo'
 87: 8 steps,      0.0 ps.
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 30 % of the run time was spent communicating energies,
+87: NOTE: 29 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      189.3
+87:        Time:        0.002        0.001      189.7
 87:                  (ns/day)    (hour/ns)
-87: Performance:      977.079        0.025
+87: Performance:      947.970        0.025
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: ectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading virtual site types...
+87: Reading virtual site types...
 87: 
 87: 
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (12 ms)
+87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -312965,13 +313430,12 @@
 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]:
 87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (26 ms)
-87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28
 87: Generated 3 of the 6 non-bonded parameter combinations
 87: 
 87: Excluding 3 bonded neighbours molecule type 'VSTEST'
 87: 
 87: Cleaning up constraints and constant bonded interactions with virtual sites
+87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 87: 
@@ -312982,7 +313446,6 @@
 87: Note that mdrun will redetermine rlist based on the actual pair-list setup
 87: 
 87: This run will generate roughly 0 Mb of data
-87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]:
 87:   There are 6 non-linear virtual site constructions. Their contribution to
@@ -313008,36 +313471,28 @@
 87: 
 87: Using 1 OpenMP thread per MPI process
 87: 
-87: Reading virtual site types...
-87: Reading virtual site types...
 87: starting mdrun 'Virtual sites test system in vacuo'
 87: 8 steps,      0.0 ps.
 87: 
 87: Writing final coordinates.
 87: 
-87: NOTE: 30 % of the run time was spent communicating energies,
+87: NOTE: 29 % of the run time was spent communicating energies,
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      188.1
+87:        Time:        0.002        0.001      189.1
 87:                  (ns/day)    (hour/ns)
-87: Performance:      973.144        0.025
+87: Performance:      946.320        0.025
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading virtual site types...
+87: Reading virtual site types...
 87: 
 87: 
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (23 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (12 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29
-87: Generated 3 of the 6 non-bonded parameter combinations
-87: 
-87: Excluding 3 bonded neighbours molecule type 'VSTEST'
-87: 
-87: Cleaning up constraints and constant bonded interactions with virtual sites
-87: 
-87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
-87: 
 87: 
 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]:
 87:   With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
@@ -313048,6 +313503,13 @@
 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]:
 87:   Setting nstcalcenergy (100) equal to nstenergy (4)
 87: 
+87: Generated 3 of the 6 non-bonded parameter combinations
+87: 
+87: Excluding 3 bonded neighbours molecule type 'VSTEST'
+87: 
+87: Cleaning up constraints and constant bonded interactions with virtual sites
+87: 
+87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K
 87: Number of degrees of freedom in T-Coupling group System is 45.00
 87: 
 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]:
@@ -313055,13 +313517,6 @@
 87:   the energy error is approximated. In most cases this does not affect the
 87:   error significantly.
 87: 
-87: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm
-87: 
-87: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm
-87: 
-87: Note that mdrun will redetermine rlist based on the actual pair-list setup
-87: 
-87: This run will generate roughly 0 Mb of data
 87: 
 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]:
 87:   You are using a plain Coulomb cut-off, which might produce artifacts.
@@ -313070,6 +313525,14 @@
 87: 
 87: 
 87: There were 4 NOTEs
+87: 
+87: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm
+87: 
+87: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm
+87: 
+87: Note that mdrun will redetermine rlist based on the actual pair-list setup
+87: 
+87: This run will generate roughly 0 Mb of data
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805
 87: 
@@ -313081,8 +313544,6 @@
 87: 
 87: Using 1 OpenMP thread per MPI process
 87: 
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
-87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: starting mdrun 'Virtual sites test system in vacuo'
 87: 8 steps,      0.0 ps.
 87: 
@@ -313092,16 +313553,18 @@
 87:       you might want to increase some nst* mdp options
 87: 
 87:                Core t (s)   Wall t (s)        (%)
-87:        Time:        0.002        0.001      188.5
+87:        Time:        0.002        0.001      189.2
 87:                  (ns/day)    (hour/ns)
-87: Performance:      974.889        0.025
+87: Performance:      935.329        0.026
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: Reading virtual site types...
-87: Reading virtual site types...
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
+87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision)
 87: 
+87: Reading virtual site types...
 87: 
-87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (27 ms)
+87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (12 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31
@@ -313114,12 +313577,12 @@
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms)
 87: [ RUN      ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35
 87: [       OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms)
-87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (415 ms total)
+87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (218 ms total)
 87: 
 87: [----------] Global test environment tear-down
-87: [==========] 37 tests from 2 test suites ran. (427 ms total)
+87: [==========] 37 tests from 2 test suites ran. (229 ms total)
 87: [  PASSED  ] 37 tests.
-87/89 Test #87: MdrunVirtualSiteTests ........................   Passed    0.68 sec
+87/89 Test #87: MdrunVirtualSiteTests ........................   Passed    0.42 sec
 test 88
       Start 88: EnsembleHistogramPotentialPlugin.ForceCalc
 
@@ -313138,7 +313601,7 @@
 88: [----------] Global test environment tear-down
 88: [==========] 1 test from 1 test suite ran. (0 ms total)
 88: [  PASSED  ] 1 test.
-88/89 Test #88: EnsembleHistogramPotentialPlugin.ForceCalc ...   Passed    0.04 sec
+88/89 Test #88: EnsembleHistogramPotentialPlugin.ForceCalc ...   Passed    0.02 sec
 test 89
       Start 89: EnsembleBoundingPotentialPlugin.ForceCalc
 
@@ -313157,20 +313620,20 @@
 89: [----------] Global test environment tear-down
 89: [==========] 1 test from 1 test suite ran. (0 ms total)
 89: [  PASSED  ] 1 test.
-89/89 Test #89: EnsembleBoundingPotentialPlugin.ForceCalc ....   Passed    0.03 sec
+89/89 Test #89: EnsembleBoundingPotentialPlugin.ForceCalc ....   Passed    0.02 sec
 
 100% tests passed, 0 tests failed out of 89
 
 Label Time Summary:
-GTest              = 471.50 sec*proc (85 tests)
-IntegrationTest    = 406.06 sec*proc (28 tests)
-MpiTest            = 302.81 sec*proc (21 tests)
-QuickGpuTest       =  35.13 sec*proc (18 tests)
-SlowGpuTest        = 397.86 sec*proc (14 tests)
-SlowTest           =  46.02 sec*proc (13 tests)
-UnitTest           =  19.41 sec*proc (44 tests)
+GTest              = 310.52 sec*proc (85 tests)
+IntegrationTest    = 266.46 sec*proc (28 tests)
+MpiTest            = 200.44 sec*proc (21 tests)
+QuickGpuTest       =  22.44 sec*proc (18 tests)
+SlowGpuTest        = 264.80 sec*proc (14 tests)
+SlowTest           =  34.03 sec*proc (13 tests)
+UnitTest           =  10.03 sec*proc (44 tests)
 
-Total Test time (real) = 472.20 sec
+Total Test time (real) = 310.69 sec
 touch build-mpi
 dh_testdir
 (mkdir -p build/documentation ; cd build/documentation; \
@@ -313392,8 +313855,8 @@
 -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot 
 -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments 
 -- Found LATEX: /usr/bin/latex   
--- Configuring done (51.2s)
--- Generating done (0.6s)
+-- Configuring done (34.0s)
+-- Generating done (0.5s)
 -- Build files have been written to: /build/reproducible-path/gromacs-2024.1/build/documentation
 /usr/bin/make -j12 manual -C build/documentation
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-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/tmpi_malloc.cpp
+cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake
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-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwlzh.c
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/f-angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/f-angle.png
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractoption.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/sgangle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/sgangle.png
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/lmfit/lmmin.cpp
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib/adler32.c
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/errhandler.cpp
+/usr/bin/make  -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/lmfit/lmmin.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/f-bond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/f-bond.png
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/fp-highres.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/fp-highres.png
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/int-mat.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/int-mat.png
-/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParser.cpp.o -MF CMakeFiles/muparser.dir/src/muParser.cpp.o.d -o CMakeFiles/muparser.dir/src/muParser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParser.cpp
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-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/mdpar.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/mdpar.png
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/atomic.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/lock.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwlzh.c
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/eigensolver.cpp
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/gmx_arpack.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffman.c
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-dih.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-dih.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib/inflate.c
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-dr.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-dr.png
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/fig-02.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fig-02.png
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/collective.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/fig-04.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fig-04.png
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-imps.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-imps.png
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib/inftrees.c
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/external/muparser /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
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-/usr/bin/make  -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build
+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParser.cpp.o -MF CMakeFiles/muparser.dir/src/muParser.cpp.o.d -o CMakeFiles/muparser.dir/src/muParser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParser.cpp
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/eigensolver.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/mdrun.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/shiftf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/shiftf.png
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/dd-cells.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/dd-cells.png
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/barrier.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffmem.c
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-lj.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-lj.png
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/trees.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/trees.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/trees.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib/trees.c
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-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/hpr-wheel.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hpr-wheel.png
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/msdwater.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/msdwater.png
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/phipsi.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/phipsi.png
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/rama.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rama.png
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/rdfO-O.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -MF CMakeFiles/muparser.dir/src/muParserCallback.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParserCallback.cpp
+[  0%] Built target energyanalysis
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractsection.cpp
 /usr/bin/make  -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color="
@@ -313637,39 +314026,22 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.18.4 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2024.1/admin -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2024.1 -D REQUIRED_CUDA_COMPUTE_CAPABILITY=3.5 -D REQUIRED_CUDA_VERSION=11.0 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2024.1/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Vladimir Basov, Cathrine Bergh, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Joe Jordan, Carsten Kutzner, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletic, Dmitry Morozov, Julien Nabet, Szilard Pall, Andrea Pasquadibisceglie, Michele Pellegrino, Hubert Santuz, Roland Schulz, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermuehle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Paul Bauer, Herman J.C. Berendsen, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Michael Shirts, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2024.1/cmake/gmxConfigureVersionInfo.cmake
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/profile.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/conf.py
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/rle.c
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/index.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/index.rst
-[  2%] Built target thread_mpi
-/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/texindex.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/texindex.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/gmx.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/download.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/download.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/links.dat /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/links.dat
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-image-conversion-timestamp.txt
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/api/gmxlibs.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/api/gmxlibs.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/api/index.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/api/index.rst
-[  7%] Built target sphinx-image-conversion
-/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/build-system.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/build-system.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/mdrun.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/change-management.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/change-management.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/commitstyle.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/commitstyle.rst
-[  7%] Built target linearalgebra
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/documentation-generation.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/documentation-generation.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/comm.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/contribute.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/contribute.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/tng_compress.c
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/doxygen.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/doxygen.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/error-handling.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/error-handling.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/formatting.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/formatting.rst
@@ -313678,145 +314050,190 @@
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/includestyle.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/includestyle.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/index.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/index.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/infrastructure.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/infrastructure.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/known-issues.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/known-issues.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/language-features.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/language-features.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/naming.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/naming.rst
-[  8%] Built target scanner
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/overview.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/overview.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/physical_validation.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/physical_validation.rst
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/nonbonded_bench.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/redmine-states.png /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/redmine-states.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/relocatable-binaries.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/relocatable-binaries.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/reportstyle.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/reportstyle.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib/uncompr.c
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/style.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/style.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/testutils.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/testutils.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib/zutil.c
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/tools.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/tools.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/reduce.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/code-formatting.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/code-formatting.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/fragments/doxygen-links.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/fragments/doxygen-links.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/how-to/index.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/how-to/index.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/how-to/beginners.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/how-to/beginners.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/how-to/topology.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/how-to/topology.rst
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/legacymodules.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractsection.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/how-to/visualize.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/how-to/visualize.rst
+[  1%] Built target tng_io_zlib
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/basicoptions.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/install-guide/index.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/install-guide/index.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/install-guide/exotic.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/install-guide/exotic.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/GMX_logos/gmx_logo_blue.svg /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/GMX_logos/gmx_logo_blue.svg
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/index.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/index.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2024/2024.1.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2024/2024.1.rst
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -MF CMakeFiles/muparser.dir/src/muParserDLL.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParserDLL.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/behaviorcollection.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2024/major/highlights.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2024/major/highlights.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2024/major/features.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2024/major/features.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2024/major/performance.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2024/major/performance.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2024/major/tools.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2024/major/tools.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/event.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2024/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2024/major/bugs-fixed.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2024/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2024/major/removed-functionality.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2024/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2024/major/deprecated-functionality.rst
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+[  1%] Built target gmx_objlib
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/tmpi_init.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2022/major/features.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2022/major/features.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2022/major/performance.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2022/major/performance.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/free1.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free1.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2022/major/tools.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2022/major/tools.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2022/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2022/major/bugs-fixed.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/xtc2.c
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2022/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2022/major/removed-functionality.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2022/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2022/major/deprecated-functionality.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2022/major/portability.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2022/major/portability.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/free2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free2.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2022/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2022/major/miscellaneous.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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-[  8%] Built target energyanalysis
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserTest.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTest.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParserTest.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/sparsematrix.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/leapfrog.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/leapfrog.png
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2021/2021.5.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2021/2021.5.rst
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2021/2021.3.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2021/2021.3.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/nonbonded_bench.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/lincs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/lincs.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2021/2021.1.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2021/2021.1.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2021/major/highlights.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2021/major/highlights.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/topology.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2021/major/features.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2021/major/features.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2021/major/performance.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2021/major/performance.rst
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParserTokenReader.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2021/major/tools.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2021/major/tools.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-[  8%] Built target gmx_objlib
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/maxwell.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/maxwell.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2021/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2021/major/bugs-fixed.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2021/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2021/major/removed-functionality.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2021/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2021/major/deprecated-functionality.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/list.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2021/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2021/major/miscellaneous.rst
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/2020.2.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/2020.2.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/mpmd-pme.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/mpmd-pme.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/2020.3.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/2020.3.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/2020.4.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/2020.4.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/scanner.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/type.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/2020.5.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/2020.5.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/2020.6.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/2020.6.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/2020.7.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/2020.7.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/scan.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/nstric.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/nstric.png
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/xtc3.c
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/major/highlights.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/major/highlights.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/major/features.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/major/features.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/major/performance.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/major/performance.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/par-lincs2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/par-lincs2.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/major/tools.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/major/tools.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/numa_malloc.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/major/bugs-fixed.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/major/removed-functionality.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/major/deprecated-functionality.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/once.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/major/portability.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/major/portability.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/pbctric.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/pbctric.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2020/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2020/major/miscellaneous.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/2019.6.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/2019.6.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/2019.5.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/2019.5.rst
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/2019.4.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/2019.4.rst
+[  1%] Built target linearalgebra
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -MF CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParserBytecode.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/rhododec.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/rhododec.png
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -MF CMakeFiles/muparser.dir/src/muParserCallback.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParserCallback.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/2019.2.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/2019.2.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/2019.1.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/2019.1.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/truncoct.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/truncoct.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/major/highlights.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/major/highlights.rst
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/behaviorcollection.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/major/features.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/major/features.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/major/performance.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/major/performance.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/verlet-drift.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/verlet-drift.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/major/tools.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/major/tools.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/major/bugs-fixed.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/angle.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/major/removed-functionality.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/major/deprecated-functionality.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/bstretch.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/bstretch.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/major/portability.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/major/portability.rst
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+[  2%] Built target thread_mpi
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/major/miscellaneous.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar_neuralnetworkcompute.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/2018.7.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.7.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/chain.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/chain.png
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/tng_io.c
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/2018.6.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.6.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/2018.5.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.5.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/dummies.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/dummies.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/2018.4.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.4.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/2018.3.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.3.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-bham.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-bham.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/2018.2.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.2.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/2018.1.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.1.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/fbposres.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fbposres.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/major/highlights.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/major/highlights.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -MF CMakeFiles/muparser.dir/src/muParserDLL.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParserDLL.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/major/features.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/major/features.rst
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/major/performance.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/major/performance.rst
+[  4%] Built target scanner
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/major/tools.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/major/tools.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/major/bugs-fixed.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-dih.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-dih.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/major/removed-features.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/major/removed-features.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/major/portability.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/major/portability.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/major/miscellaneous.rst
@@ -313825,34 +314242,28 @@
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2016/2016.3.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2016/2016.3.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2016/2016.2.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2016/2016.2.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2016/2016.1.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2016/2016.1.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-dr.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-dr.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2016/major/highlights.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2016/major/highlights.rst
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoption.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2016/major/new-features.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2016/major/new-features.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2016/major/performance.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2016/major/performance.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2016/major/tools.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2016/major/tools.rst
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoptionmanager.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2016/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2016/major/bugs-fixed.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2016/major/removed-features.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2016/major/removed-features.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/fig-02.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fig-02.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2016/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2016/major/miscellaneous.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/older/index.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/older/index.rst
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/options.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/cmdline.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/cmdline.rst
-[  8%] Built target mdrun_objlib
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsassigner.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/deprecation-policy.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/deprecation-policy.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/environment-variables.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/environment-variables.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/faq.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/faq.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/floating-point.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/floating-point.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/flow.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/flow.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/fig-04.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fig-04.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/force-fields.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/force-fields.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/getting-started.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/getting-started.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/index.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/index.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/known-issues.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/known-issues.rst
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/managing-simulations.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/managing-simulations.rst
-[ 10%] Built target tng_io_obj
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsection.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/mdp-options.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/mdp-options.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/mdrun-features.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/mdrun-features.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/mdrun-performance.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/mdrun-performance.rst
@@ -313860,6 +314271,7 @@
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/security.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/security.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/system-preparation.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/system-preparation.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/user-guide/terminology.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/terminology.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-imps.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-imps.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/dev-manual/releng/index.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/dev-manual/releng/index.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/gmxapi/index.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/gmxapi/index.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/gmxapi/userguide/install.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/gmxapi/userguide/install.rst
@@ -313870,7 +314282,7 @@
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/index.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/index.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/preface.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/preface.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/introduction.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/introduction.rst
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsvisitor.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-lj.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-lj.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/definitions.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/definitions.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/topologies/topologies.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/topologies/topologies.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/topologies/particle-type.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/topologies/particle-type.rst
@@ -313878,12 +314290,14 @@
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/topologies/molecule-definition.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/topologies/molecule-definition.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/topologies/constraint-algorithm-section.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/topologies/constraint-algorithm-section.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/topologies/pdb2gmx-input-files.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/topologies/pdb2gmx-input-files.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-morse.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-morse.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/topologies/topology-file-formats.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/topologies/force-field-organization.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/topologies/force-field-organization.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/file-formats.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/file-formats.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/run-parameters.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/run-parameters.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/details.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/details.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/averages.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/averages.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-pr.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-pr.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/references.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/references.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/GMX_logos/gmx_falcon_blue.png /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/GMX_logos/gmx_falcon_blue.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/plotje.png /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/plotje.png
@@ -313892,81 +314306,98 @@
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/periodic-boundary-conditions.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/periodic-boundary-conditions.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/group-concept.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/group-concept.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/molecular-dynamics.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/molecular-dynamics.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-rbs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-rbs.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/shell-molecular-dynamics.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/shell-molecular-dynamics.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserError.cpp.o -MF CMakeFiles/muparser.dir/src/muParserError.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserError.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParserError.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/constraint-algorithms.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/constraint-algorithms.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/simulated-annealing.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/simulated-annealing.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/stochastic-dynamics.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/stochastic-dynamics.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/brownian-dynamics.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/brownian-dynamics.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/energy-minimization.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/energy-minimization.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/normal-mode-analysis.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/normal-mode-analysis.rst
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/timeunitmanager.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/free-energy-calculations.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/free-energy-calculations.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/replica-exchange.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/replica-exchange.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/essential-dynamics.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/essential-dynamics.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/ring-imp.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/ring-imp.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/expanded-ensemble.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/expanded-ensemble.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/parallelization-domain-decomp.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/parallelization-domain-decomp.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/functions.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/functions.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/bonded-interactions.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/bonded-interactions.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/force-field.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/force-field.rst
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/softcore.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/softcore.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/free-energy-interactions.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/free-energy-interactions.rst
+[  4%] Built target mdrun_objlib
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/gapsys-sc.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/gapsys-sc.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/interaction-methods.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/interaction-methods.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/long-range-electrostatics.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/long-range-electrostatics.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/long-range-vdw.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/long-range-vdw.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/nonbonded-interactions.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/nonbonded-interactions.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/polarization.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/polarization.rst
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/treesupport.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/restraints.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/restraints.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/subst-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/subst-im.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/special.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/special.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/free-energy-implementation.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/free-energy-implementation.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/pulling.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/pulling.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/awh.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/awh.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/enforced-rotation.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/enforced-rotation.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/electric-fields.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/electric-fields.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/tetra-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/tetra-im.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/comp-electrophys.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/comp-electrophys.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/free-energy-pmf.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/free-energy-pmf.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/remove-fast-dgf.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/remove-fast-dgf.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/viscosity-calculation.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/viscosity-calculation.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/vcrf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/vcrf.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/shearing.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/shearing.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/tabulated-interaction-functions.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/tabulated-interaction-functions.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/qmmm.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/qmmm.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/vsite-4fdn.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/vsite-4fdn.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/vmd-imd.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/vmd-imd.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/membrane-embedding.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/membrane-embedding.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/mimic-qmmm.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/mimic-qmmm.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/density-guided-simulation.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/density-guided-simulation.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/colvars.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/colvars.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/analysis.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/analysis.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/awh-invN.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-invN.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/using-groups.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/using-groups.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/awh-pmfs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-pmfs.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/looking-at-trajectory.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/looking-at-trajectory.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/general-properties.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/general-properties.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/radial-distribution-function.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/radial-distribution-function.rst
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar_neuralnetworkcompute.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/correlation-function.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/correlation-function.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/curve-fitting.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/curve-fitting.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/awh-sampleweights.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-sampleweights.png
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/bond-angle-dihedral.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/bond-angle-dihedral.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/awh-traj.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-traj.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/radius-of-gyration.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/radius-of-gyration.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/rmsd.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/rmsd.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/covariance-analysis.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/covariance-analysis.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/dihedral-pca.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/dihedral-pca.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/hydrogen-bonds.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/hydrogen-bonds.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/compelsetup.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/compelsetup.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/protein-related.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/protein-related.rst
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/interface-related.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/interface-related.rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/dumaro.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/dumaro.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/decomp.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/decomp.pdf
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvaratoms.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/drift-all.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/drift-all.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/f-angle.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/f-angle.pdf
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/dumtypes.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/dumtypes.png
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/equipotential.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/equipotential.png
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/field.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/field.png
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@@ -313974,10 +314405,11 @@
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/gaussians.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/gaussians.png
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/lambda-values.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/lambda-values.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/verlet-drift.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/verlet-drift.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/angle.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/angle.pdf
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@@ -313985,27 +314417,34 @@
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-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_abf.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/pulldirrel.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/pulldirrel.png
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserInt.cpp.o -MF CMakeFiles/muparser.dir/src/muParserInt.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserInt.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParserInt.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/pull.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/pull.png
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/pullref.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/pullref.png
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-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_alb.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/rotation.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/rotation.png
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/awh-invN.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-invN.pdf
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/distm.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/distm.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/awh-pmfs.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-pmfs.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/awh-sampleweights.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-sampleweights.pdf
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/hbond-insert.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hbond-insert.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/awh-traj.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-traj.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/compelsetup.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/compelsetup.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/dumaro.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/dumaro.pdf
@@ -314014,34 +314453,66 @@
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/field.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/field.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/gaussians.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/gaussians.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/lambda-values.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/lambda-values.pdf
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/hbond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hbond.png
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/hpr-wheel.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hpr-wheel.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/pulldirrel.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/pulldirrel.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/pull.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/pull.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/pullref.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/pullref.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/rotation.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/rotation.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/dih-def.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/dih-def.pdf
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/msdwater.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/msdwater.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/distm.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/distm.pdf
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/phipsi.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/phipsi.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/hbond-insert.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hbond-insert.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/hbond.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hbond.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/hpr-wheel.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hpr-wheel.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/msdwater.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/msdwater.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/phipsi.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/phipsi.pdf
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/rama.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rama.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/rama.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rama.pdf
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/rdfO-O.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdfO-O.pdf
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/rdfO-O.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/rdf.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdf.pdf
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_histogram.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input-rst-timestamp.txt
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-[ 35%] Built target sphinx-input-rst
+[ 29%] Built target sphinx-input-rst
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParserTokenReader.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/options.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsassigner.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/md5.c
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-image-conversion-timestamp.txt
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+[ 33%] Built target sphinx-image-conversion
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsection.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvaratoms.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias.cpp
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/treesupport.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_abf.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_alb.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+[ 35%] Built target tng_io_obj
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_histogram.cpp
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_meta.cpp
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullutil.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvartypes.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarvalue.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/transformationcoordinate.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0  -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/nr_jacobi.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull_rotation.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullcoordexpressionparser.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullutil.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/transformationcoordinate.cpp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+[ 39%] Built target colvars_objlib
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-[ 36%] Built target pulling
+[ 39%] Built target pulling
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidegpuusage.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidesimulationworkload.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/findallgputasks.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/reportgpuusage.cpp
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/resourcedivision.cpp
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/resourcedivision.cpp
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@@ -314116,8 +314581,6 @@
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/expandedensembleelement.cpp
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-[ 39%] Built target colvars_objlib
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@@ -314538,6 +315001,7 @@
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_confrms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/gmx_confrms.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/gmx_covar.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/gmx_current.cpp
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/gmx_density.cpp
 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/gmx_anaeig.cpp: In function 'void project(const char*, const t_topology*, PbcType, real (*)[3], const char*, const char*, const char*, const char*, const char*, int, const char*, gmx_bool, real, int, const t_atoms*, int, int*, gmx_bool, real (*)[3], int, int*, real*, const real*, real (*)[3], int*, real (**)[3], int, int*, gmx_bool, const gmx_output_env_t*)':
 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/gmx_anaeig.cpp:841:24: warning: '%s' directive writing up to 4095 bytes into a region of size 4094 [-Wformat-overflow=]
   841 |         sprintf(c, "%%d%s", str2);     /* append '%s' and extention to filename */
@@ -314583,7 +315047,6 @@
       |                                   ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
    32 |                                   __va_arg_pack ());
       |                                   ~~~~~~~~~~~~~~~~~
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+/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g   -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx  -Wl,-rpath,"\$ORIGIN/../lib" ../../lib/libgromacs.so.9.0.0 -lm -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.1/build/documentation/lib 
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow.cpp
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tpr.cpp
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
@@ -315072,9 +315535,9 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2024.1/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.1/build/documentation/docs/manual
 WARNING: failed to reach any of the inventories with the following issues:
-intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError('<urllib3.connection.HTTPSConnection object at 0xffffa8c8af50>: Failed to establish a new connection: [Errno -3] Temporary failure in name resolution'))
+intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError('<urllib3.connection.HTTPSConnection object at 0xffff8472de90>: Failed to establish a new connection: [Errno -3] Temporary failure in name resolution'))
 WARNING: failed to reach any of the inventories with the following issues:
-intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError('<urllib3.connection.HTTPSConnection object at 0xffffa8c88e10>: Failed to establish a new connection: [Errno -3] Temporary failure in name resolution'))
+intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError('<urllib3.connection.HTTPSConnection object at 0xffff81be1890>: Failed to establish a new connection: [Errno -3] Temporary failure in name resolution'))
 /build/reproducible-path/gromacs-2024.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`.
   warnings.warn(
 /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ
@@ -349745,7 +350208,7 @@
 ts/type1/urw/times/utmbi8a.pfb></usr/share/texlive/texmf-dist/fonts/type1/urw/t
 imes/utmr8a.pfb></usr/share/texlive/texmf-dist/fonts/type1/urw/times/utmri8a.pf
 b>
-Output written on gromacs.pdf (879 pages, 13298606 bytes).
+Output written on gromacs.pdf (879 pages, 13298602 bytes).
 Transcript written on gromacs.log.
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2024.1/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex
 This is pdfTeX, Version 3.141592653-2.6-1.40.25 (TeX Live 2023/Debian) (preloaded format=pdflatex)
@@ -351378,7 +351841,7 @@
 ts/type1/urw/times/utmbi8a.pfb></usr/share/texlive/texmf-dist/fonts/type1/urw/t
 imes/utmr8a.pfb></usr/share/texlive/texmf-dist/fonts/type1/urw/times/utmri8a.pf
 b>
-Output written on gromacs.pdf (888 pages, 13698936 bytes).
+Output written on gromacs.pdf (888 pages, 13698931 bytes).
 Transcript written on gromacs.log.
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2024.1/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex
 This is pdfTeX, Version 3.141592653-2.6-1.40.25 (TeX Live 2023/Debian) (preloaded format=pdflatex)
@@ -353009,7 +353472,7 @@
 ts/type1/urw/times/utmbi8a.pfb></usr/share/texlive/texmf-dist/fonts/type1/urw/t
 imes/utmr8a.pfb></usr/share/texlive/texmf-dist/fonts/type1/urw/times/utmri8a.pf
 b>
-Output written on gromacs.pdf (888 pages, 13698851 bytes).
+Output written on gromacs.pdf (888 pages, 13698862 bytes).
 Transcript written on gromacs.log.
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@@ -353041,145 +353504,145 @@
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend
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-cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color="
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/external/muparser /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
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+/usr/bin/make  -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build
+/usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build
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+/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build
+make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'.
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+make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'.
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-make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'.
+make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'.
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+[  4%] Built target sphinx-image-conversion
+[  4%] Built target lmfit_objlib
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-make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'.
+make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'.
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-make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'.
+make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'.
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-[  2%] Built target energyanalysis
-/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+[  5%] Built target scanner
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-/usr/bin/make  -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend
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-[  8%] Built target options
+[  5%] Built target energyanalysis
+[  7%] Built target tng_io_zlib
+[  7%] Built target options
+[  7%] Built target release-version-info
+[ 10%] Built target tng_io_obj
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+/usr/bin/make  -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend
+[ 11%] Built target thread_mpi
+[ 11%] Built target linearalgebra
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-make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'.
+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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+[ 11%] Built target gmx_objlib
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-make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'.
+make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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-/usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build
+[ 11%] Built target mdrun_objlib
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+[ 14%] Built target colvars_objlib
+[ 39%] Built target sphinx-input-rst
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@@ -353192,9 +353655,9 @@
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+[ 39%] Built target taskassignment
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@@ -353211,17 +353674,17 @@
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
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+[ 97%] Built target gmx
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-[ 97%] Built target gmx
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@@ -353261,9 +353724,9 @@
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2024.1/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.1/build/documentation/docs/man
 WARNING: failed to reach any of the inventories with the following issues:
-intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError('<urllib3.connection.HTTPSConnection object at 0xffff98978450>: Failed to establish a new connection: [Errno -3] Temporary failure in name resolution'))
+intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError('<urllib3.connection.HTTPSConnection object at 0xffff84b30a90>: Failed to establish a new connection: [Errno -3] Temporary failure in name resolution'))
 WARNING: failed to reach any of the inventories with the following issues:
-intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError('<urllib3.connection.HTTPSConnection object at 0xffff9896bfd0>: Failed to establish a new connection: [Errno -3] Temporary failure in name resolution'))
+intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError('<urllib3.connection.HTTPSConnection object at 0xffff84835590>: Failed to establish a new connection: [Errno -3] Temporary failure in name resolution'))
 /build/reproducible-path/gromacs-2024.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`.
   warnings.warn(
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@@ -353284,197 +353747,197 @@
 /usr/bin/make  -f CMakeFiles/Makefile2 docs/CMakeFiles/webpage.dir/all
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 /usr/bin/make  -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend
+/usr/bin/make  -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend
+/usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend
+/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend
+/usr/bin/make  -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color="
+/usr/bin/make  -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend
+/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-/usr/bin/make  -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend
 cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color="
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-/usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend
-cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color="
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color="
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/external/muparser /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color="
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
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+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
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-make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'.
+make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'.
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-[ 14%] Built target muparser
-[ 14%] Built target linearalgebra
-/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend
+[  2%] Built target tng_io_zlib
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend
-cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
+make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+[  4%] Built target thread_mpi
+[  4%] Built target release-version-info
+[  5%] Built target muparser
+[ 10%] Built target sphinx-image-conversion
+[ 11%] Built target tng_io_obj
 /usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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+/usr/bin/make  -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color="
-[ 14%] Built target energyanalysis
-[ 39%] Built target sphinx-input-rst
-[ 39%] Built target options
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color="
+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color="
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-/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
+[ 14%] Built target colvars_objlib
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/doxygen-source-timestamp.txt
+[ 14%] Built target energyanalysis
+[ 14%] Built target options
+[ 14%] Built target linearalgebra
+/usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend
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+/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build
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+/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2024.1/cmake/gmxConfigureVersionInfo.cmake
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/doxygen-source-timestamp.txt
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color="
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-/usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build
+/usr/bin/make  -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build
+[ 14%] Built target mdrun_objlib
+[ 14%] Built target gmx_objlib
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+make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'.
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+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+/usr/bin/make  -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build
+[ 39%] Built target sphinx-input-rst
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-/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build
-[ 39%] Built target gmx_objlib
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-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2024.1/cmake/gmxConfigureVersionInfo.cmake
-[ 39%] Built target mdrun_objlib
-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version
 [ 39%] Built target doxygen-source-timestamp
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+[ 39%] Built target doxygen-version
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-[ 39%] Built target doxygen-version
+/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color="
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-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
-cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color="
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+/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build
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-[ 39%] Built target taskassignment
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/depgraphs
-[ 41%] Built target modularsimulator
+[ 39%] Built target taskassignment
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake
-/usr/bin/make  -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'.
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings.
 Running Doxygen...
+[ 41%] Built target modularsimulator
+/usr/bin/make  -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend
 warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete.
          To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u"
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@@ -353494,12 +353957,12 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
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-/usr/bin/make  -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+/usr/bin/make  -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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@@ -353558,9 +354021,9 @@
 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2024.1/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.1/build/documentation/docs/html
 WARNING: failed to reach any of the inventories with the following issues:
-intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError('<urllib3.connection.HTTPSConnection object at 0xffffa33866d0>: Failed to establish a new connection: [Errno -3] Temporary failure in name resolution'))
+intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError('<urllib3.connection.HTTPSConnection object at 0xffff837d4a50>: Failed to establish a new connection: [Errno -3] Temporary failure in name resolution'))
 WARNING: failed to reach any of the inventories with the following issues:
-intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError('<urllib3.connection.HTTPSConnection object at 0xffffa33cbd50>: Failed to establish a new connection: [Errno -3] Temporary failure in name resolution'))
+intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to <class 'requests.exceptions.ConnectionError'>: HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError('<urllib3.connection.HTTPSConnection object at 0xffff837d5b10>: Failed to establish a new connection: [Errno -3] Temporary failure in name resolution'))
 /build/reproducible-path/gromacs-2024.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`.
   warnings.warn(
 The following warnings were produced by Doxygen:
@@ -353809,13 +354272,13 @@
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 cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/CMakeFiles/dep-graphs-dot.dir/DependInfo.cmake "--color="
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-/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build
-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
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-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/depgraphs
-make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2024.1/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2024.1 -B /build/reproducible-path/gromacs-2024.1/build/documentation -o /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/depgraphs
+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+/usr/bin/make  -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build
+make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
+cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/depgraphs
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake
 NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings.
 Running Doxygen...
@@ -355217,13 +355680,6 @@
 cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/doxygen-lib-timestamp.txt
 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation'
 [100%] Built target doxygen-lib
-/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/commandline.py:docstring of gmxapi.commandline.commandline_operation:60: WARNING: 'any' reference target not found: os.getenv
-/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: sys.stderr
-/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging
-/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging.basicConfig
-/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler
-/build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ
-/build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run
 The following warnings were produced by Doxygen:
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@@ -357129,6 +357585,13 @@
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 [100%] Built target doxygen-all
+/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/commandline.py:docstring of gmxapi.commandline.commandline_operation:60: WARNING: 'any' reference target not found: os.getenv
+/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: sys.stderr
+/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging
+/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging.basicConfig
+/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler
+/build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ
+/build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run
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@@ -357160,131 +357623,131 @@
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend
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+/usr/bin/make  -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend
+/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color="
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+/usr/bin/make  -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color="
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
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-/usr/bin/make  -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
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+/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
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+/usr/bin/make  -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build
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-[  2%] Built target thread_mpi
-[  2%] Built target scanner
-[  4%] Built target tng_io_obj
-[  4%] Built target release-version-info
-/usr/bin/make  -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend
+cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
-[  9%] Built target colvars_objlib
-[  9%] Built target lmfit_objlib
+make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'.
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
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+make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'.
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
+make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'.
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build
+/usr/bin/make  -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'.
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-[  9%] Built target linearalgebra
-/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend
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+make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'.
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-[  9%] Built target options
+/usr/bin/make  -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build
+/usr/bin/make  -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'.
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+[  0%] Built target scanner
+[  2%] Built target thread_mpi
+[  4%] Built target linearalgebra
+[  4%] Built target tng_io_obj
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+[  4%] Built target energyanalysis
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[  9%] Built target mdrun_objlib
+[  4%] Built target options
+[  4%] Built target release-version-info
+[  4%] Built target mdrun_objlib
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+make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'.
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+[  9%] Built target colvars_objlib
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+/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+[  9%] Built target taskassignment
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 /usr/bin/make  -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color="
@@ -357295,14 +357758,14 @@
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
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@@ -357310,71 +357773,71 @@
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-[100%] Built target gmx
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 /usr/bin/make  -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build
+[100%] Built target gmx
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-[100%] Built target nblib
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color="
+[100%] Built target nblib
+/usr/bin/make  -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend
+/usr/bin/make  -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color="
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-[100%] Built target gmxapi_extension_resources
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-/usr/bin/make  -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build
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-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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+/usr/bin/make  -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color="
-/usr/bin/make  -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend
+make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'.
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color="
+make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'.
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+[100%] Built target gmxapi_extension_resources
 /usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend
-[100%] Built target _gmxapi
 /usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color="
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
+/usr/bin/make  -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build
+[100%] Built target methane-water-integration
+[100%] Built target argon-forces-integration
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color="
+make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'.
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+/usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[100%] Built target argon-forces-integration
-/usr/bin/make  -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build
-[100%] Built target gmxapi_extension_test
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
-[100%] Built target methane-water-integration
+[100%] Built target _gmxapi
 [100%] Built target gmxapi_extension_ensemblepotential
+[100%] Built target gmxapi_extension_test
 /usr/bin/make  -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color="
@@ -358031,115 +358494,115 @@
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-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color="
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 /usr/bin/make  -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color="
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color="
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 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color="
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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
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+/usr/bin/make  -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color="
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-/usr/bin/make  -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color="
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color="
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color="
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+make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'.
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-cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color="
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+[  0%] Built target lmfit_objlib
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color="
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
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+make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'.
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp'
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-[ 11%] Built target energyanalysis
-[ 11%] Built target mdrun_objlib
-[ 11%] Built target gmx_objlib
+[ 11%] Built target colvars_objlib
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@@ -358165,49 +358628,49 @@
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+cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
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 cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
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-[ 94%] Built target gmx
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-[ 96%] Built target nblib
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-[ 98%] Built target gmxapi
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color="
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color="
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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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-[ 10%] Built target options
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+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color="
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-[ 10%] Built target mdrun_objlib
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 /usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend
@@ -359908,15 +360371,15 @@
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color="
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 /usr/bin/make  -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build
 make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'.
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+/usr/bin/make  -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build
+[ 10%] Built target taskassignment
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'.
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 10%] Built target taskassignment
 [ 12%] Built target modularsimulator
 /usr/bin/make  -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
@@ -359928,32 +360391,32 @@
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 [ 93%] Built target libgromacs
 /usr/bin/make  -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 /usr/bin/make  -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
 /usr/bin/make  -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color="
+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color="
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+/usr/bin/make  -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color="
+make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'.
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
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 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 /usr/bin/make  -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'.
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-/usr/bin/make  -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build
-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+[ 95%] Built target gmx
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'.
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'.
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[ 95%] Built target gmxapi
-[ 97%] Built target nblib
-[100%] Built target gmx
+[ 97%] Built target gmxapi
+[100%] Built target nblib
 /usr/bin/make  -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend
 /usr/bin/make  -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
@@ -359962,16 +360425,16 @@
 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color="
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 /usr/bin/make  -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build
+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
+/usr/bin/make  -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'.
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-[100%] Built target methane-water-integration
-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
-/usr/bin/make  -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build
 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'.
 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 [100%] Built target argon-forces-integration
+[100%] Built target methane-water-integration
 make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp'
 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.1/build/basic-dp/CMakeFiles 0
 /usr/bin/make  -f CMakeFiles/Makefile2 preinstall
@@ -360635,7 +361098,7 @@
 Now scanning "/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc", found 23445 files.
 Now have 23445 files in total.
 Removed 0 files due to nonunique device and inode.
-Total size is 374932436 bytes or 358 MiB
+Total size is 374932151 bytes or 358 MiB
 Removed 7968 files due to unique sizes from list. 15477 files left.
 Now eliminating candidates based on first bytes: removed 3326 files from list. 12151 files left.
 Now eliminating candidates based on last bytes: removed 1744 files from list. 10407 files left.
@@ -368937,18 +369400,18 @@
 dh_shlibdeps -pgromacs -L libgromacs9 -l debian/libgromacs9/usr/lib:debian/gromacs/usr/lib
 dh_installdeb -a
 dh_gencontrol -a
-dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined
 dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined
+dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined
 dh_md5sums -a
 dh_builddeb -a
+dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2024.1-1_arm64.deb'.
+dpkg-deb: building package 'gromacs' in '../gromacs_2024.1-1_arm64.deb'.
 dpkg-deb: building package 'libgromacs9' in '../libgromacs9_2024.1-1_arm64.deb'.
 dpkg-deb: building package 'libgromacs9-dbgsym' in '../libgromacs9-dbgsym_2024.1-1_arm64.deb'.
-dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2024.1-1_arm64.deb'.
-dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2024.1-1_arm64.deb'.
-dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2024.1-1_arm64.deb'.
 dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2024.1-1_arm64.deb'.
-dpkg-deb: building package 'gromacs' in '../gromacs_2024.1-1_arm64.deb'.
+dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2024.1-1_arm64.deb'.
 dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2024.1-1_arm64.deb'.
+dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2024.1-1_arm64.deb'.
  dpkg-genbuildinfo --build=binary -O../gromacs_2024.1-1_arm64.buildinfo
  dpkg-genchanges --build=binary -O../gromacs_2024.1-1_arm64.changes
 dpkg-genchanges: info: binary-only upload (no source code included)
@@ -368956,12 +369419,14 @@
 dpkg-buildpackage: info: binary-only upload (no source included)
 dpkg-genchanges: info: including full source code in upload
 I: copying local configuration
+I: user script /srv/workspace/pbuilder/2569779/tmp/hooks/B01_cleanup starting
+I: user script /srv/workspace/pbuilder/2569779/tmp/hooks/B01_cleanup finished
 I: unmounting dev/ptmx filesystem
 I: unmounting dev/pts filesystem
 I: unmounting dev/shm filesystem
 I: unmounting proc filesystem
 I: unmounting sys filesystem
 I: cleaning the build env 
-I: removing directory /srv/workspace/pbuilder/1965463 and its subdirectories
-I: Current time: Tue Jun  3 22:05:34 -12 2025
-I: pbuilder-time-stamp: 1749031534
+I: removing directory /srv/workspace/pbuilder/2569779 and its subdirectories
+I: Current time: Thu May  2 18:46:27 +14 2024
+I: pbuilder-time-stamp: 1714625187